4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole

C264H151N41OS2 — CID 158233843

IUPAC4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(c5)-c5ccccc5-c5ccccc5-c5ccccc5-6)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccccc5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(n5)-c5ccccc5-c5ccccc5-c5ccccc5-6)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6nc7n(-c8ccccc8)c8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6nc7sc8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6oc7nc8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6sc7nc8ccccc8n7c6c5)nc4c3n2)cc1
InChIInChI=1S/C44H26N4.C43H25N5.2C39H23N7.C33H18N6O.2C33H18N6S/c1-2-12-27(13-3-1)43-45-25-39-35-20-10-11-21-36(35)40-26-46-44(48-42(40)41(39)47-43)28-22-23-37-33-18-7-6-16-31(33)29-14-4-5-15-30(29)32-17-8-9-19-34(32)38(37)24-28;1-2-12-26(13-3-1)42-44-24-36-32-19-8-9-20-33(32)37-25-45-43(48-41(37)40(36)47-42)38-23-22-35-31-18-7-6-16-29(31)27-14-4-5-15-28(27)30-17-10-11-21-34(30)39(35)46-38;1-3-11-24(12-4-1)37-40-22-29-27-15-7-8-16-28(27)30-23-41-38(44-36(30)35(29)43-37)25-19-20-31-34(21-25)46-33-18-10-9-17-32(33)45(39(46)42-31)26-13-5-2-6-14-26;1-3-11-24(12-4-1)37-40-22-29-27-15-7-8-16-28(27)30-23-41-38(44-36(30)35(29)43-37)25-19-20-33-34(21-25)46-32-18-10-9-17-31(32)42-39(46)45(33)26-13-5-2-6-14-26;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-28-27(16-20)39-26-13-7-6-12-25(26)36-33(39)40-28;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-25-27(16-20)39-26-12-6-7-13-28(26)40-33(39)36-25;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-28-27(16-20)39-26-13-7-6-12-25(26)36-33(39)40-28/h1-26H;1-25H;2*1-23H;3*1-18H/b31-29-,32-30-,37-33-,38-34-;29-27-,30-28-,35-31-,39-34+;;;;;
InChIKeyGESFEPBJHGEJFV-WETDZDQSSA-N
MW3977.53 g/mol
LogP62.85
Rot. Bonds16

About 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole

4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 158233843) has the molecular formula C264H151N41OS2 and a molecular weight of 3977.53 g/mol. Its IUPAC name is 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID158233843
Molecular FormulaC264H151N41OS2
Molecular Weight3977.53 g/mol
Exact Mass3974.25
IUPAC Name4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(c5)-c5ccccc5-c5ccccc5-c5ccccc5-6)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccccc5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(n5)-c5ccccc5-c5ccccc5-c5ccccc5-6)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6nc7n(-c8ccccc8)c8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6nc7sc8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6oc7nc8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6sc7nc8ccccc8n7c6c5)nc4c3n2)cc1
InChIInChI=1S/C44H26N4.C43H25N5.2C39H23N7.C33H18N6O.2C33H18N6S/c1-2-12-27(13-3-1)43-45-25-39-35-20-10-11-21-36(35)40-26-46-44(48-42(40)41(39)47-43)28-22-23-37-33-18-7-6-16-31(33)29-14-4-5-15-30(29)32-17-8-9-19-34(32)38(37)24-28;1-2-12-26(13-3-1)42-44-24-36-32-19-8-9-20-33(32)37-25-45-43(48-41(37)40(36)47-42)38-23-22-35-31-18-7-6-16-29(31)27-14-4-5-15-28(27)30-17-10-11-21-34(30)39(35)46-38;1-3-11-24(12-4-1)37-40-22-29-27-15-7-8-16-28(27)30-23-41-38(44-36(30)35(29)43-37)25-19-20-31-34(21-25)46-33-18-10-9-17-32(33)45(39(46)42-31)26-13-5-2-6-14-26;1-3-11-24(12-4-1)37-40-22-29-27-15-7-8-16-28(27)30-23-41-38(44-36(30)35(29)43-37)25-19-20-33-34(21-25)46-32-18-10-9-17-31(32)42-39(46)45(33)26-13-5-2-6-14-26;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-28-27(16-20)39-26-13-7-6-12-25(26)36-33(39)40-28;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-25-27(16-20)39-26-12-6-7-13-28(26)40-33(39)36-25;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-28-27(16-20)39-26-13-7-6-12-25(26)36-33(39)40-28/h1-26H;1-25H;2*1-23H;3*1-18H/b31-29-,32-30-,37-33-,38-34-;29-27-,30-28-,35-31-,39-34+;;;;;
InChIKeyGESFEPBJHGEJFV-WETDZDQSSA-N
XLogP62.85
TPSA483.31 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds16
Heavy Atoms308
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003977.53
LogP ≤ 562.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole with MolForge

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What is the IUPAC name of 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole (CID 158233843) is 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(c5)-c5ccccc5-c5ccccc5-c5ccccc5-6)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccccc5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6c(n5)-c5ccccc5-c5ccccc5-c5ccccc5-6)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6nc7n(-c8ccccc8)c8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6nc7sc8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6oc7nc8ccccc8n7c6c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccc6sc7nc8ccccc8n7c6c5)nc4c3n2)cc1.
What is the InChIKey of 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is GESFEPBJHGEJFV-WETDZDQSSA-N. The full InChI is InChI=1S/C44H26N4.C43H25N5.2C39H23N7.C33H18N6O.2C33H18N6S/c1-2-12-27(13-3-1)43-45-25-39-35-20-10-11-21-36(35)40-26-46-44(48-42(40)41(39)47-43)28-22-23-37-33-18-7-6-16-31(33)29-14-4-5-15-30(29)32-17-8-9-19-34(32)38(37)24-28;1-2-12-26(13-3-1)42-44-24-36-32-19-8-9-20-33(32)37-25-45-43(48-41(37)40(36)47-42)38-23-22-35-31-18-7-6-16-29(31)27-14-4-5-15-28(27)30-17-10-11-21-34(30)39(35)46-38;1-3-11-24(12-4-1)37-40-22-29-27-15-7-8-16-28(27)30-23-41-38(44-36(30)35(29)43-37)25-19-20-31-34(21-25)46-33-18-10-9-17-32(33)45(39(46)42-31)26-13-5-2-6-14-26;1-3-11-24(12-4-1)37-40-22-29-27-15-7-8-16-28(27)30-23-41-38(44-36(30)35(29)43-37)25-19-20-33-34(21-25)46-32-18-10-9-17-31(32)42-39(46)45(33)26-13-5-2-6-14-26;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-28-27(16-20)39-26-13-7-6-12-25(26)36-33(39)40-28;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-25-27(16-20)39-26-12-6-7-13-28(26)40-33(39)36-25;1-2-8-19(9-3-1)31-34-17-23-21-10-4-5-11-22(21)24-18-35-32(38-30(24)29(23)37-31)20-14-15-28-27(16-20)39-26-13-7-6-12-25(26)36-33(39)40-28/h1-26H;1-25H;2*1-23H;3*1-18H/b31-29-,32-30-,37-33-,38-34-;29-27-,30-28-,35-31-,39-34+;;;;;.
What are the key properties of 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 3977.53 g/mol, XLogP of 62.85, 16 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-phenyl-17-tetraphenylen-2-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;9-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 158233843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).