2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

C164H137N29OS3 — CID 158405188

IUPAC2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
SMILESCC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4c[nH]ncc4c4nc(C(C)C)nc54)sc3c1CC2.CC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4c[nH]ncc4c4nc(C(C)C)nc54)sc3c1OC2.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3sccc23)C1
InChIInChI=1S/2C33H27N7.C33H29N5S.C33H27N5S.C32H27N5OS/c1-16(2)27-11-24-20-7-5-18(9-22(20)25-12-34-14-36-28(25)31(24)38-27)19-6-8-21-23(10-19)26-13-35-15-37-29(26)32-30(21)39-33(40-32)17(3)4;1-16(2)26-13-24-20-7-5-19(12-23(20)27-31(30(24)38-26)36-10-9-35-27)18-6-8-21-22(11-18)25-14-34-15-37-28(25)32-29(21)39-33(40-32)17(3)4;1-16(2)28-13-24-20-7-6-19-12-29(39-32(19)22(20)9-10-27(24)36-28)18-5-8-21-23(11-18)25-14-34-35-15-26(25)31-30(21)37-33(38-31)17(3)4;1-16(2)27-13-24-20-7-5-19(12-25(20)32-22(9-10-39-32)28(24)36-27)18-6-8-21-23(11-18)26-14-34-15-35-29(26)31-30(21)37-33(38-31)17(3)4;1-15(2)25-11-22-20-8-6-18-10-27(39-31(18)30(20)38-14-26(22)35-25)17-5-7-19-21(9-17)23-12-33-34-13-24(23)29-28(19)36-32(37-29)16(3)4/h5-10,12-17H,11H2,1-4H3,(H,39,40);5-12,14-17H,13H2,1-4H3,(H,39,40);5-8,11-12,14-17,34H,9-10,13H2,1-4H3;5-12,14-17H,13H2,1-4H3,(H,37,38);5-10,12-13,15-16,33H,11,14H2,1-4H3
InChIKeyOTMWQCAUJWHJLK-UHFFFAOYSA-N
MW2626.30 g/mol
LogP41.85
Rot. Bonds15

About 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (PubChem CID 158405188) has the molecular formula C164H137N29OS3 and a molecular weight of 2626.30 g/mol. Its IUPAC name is 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.

Molecular Properties

Compound Name2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
PubChem CID158405188
Molecular FormulaC164H137N29OS3
Molecular Weight2626.30 g/mol
Exact Mass2624.07
IUPAC Name2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
SMILESCC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4c[nH]ncc4c4nc(C(C)C)nc54)sc3c1CC2.CC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4c[nH]ncc4c4nc(C(C)C)nc54)sc3c1OC2.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3sccc23)C1
InChIInChI=1S/2C33H27N7.C33H29N5S.C33H27N5S.C32H27N5OS/c1-16(2)27-11-24-20-7-5-18(9-22(20)25-12-34-14-36-28(25)31(24)38-27)19-6-8-21-23(10-19)26-13-35-15-37-29(26)32-30(21)39-33(40-32)17(3)4;1-16(2)26-13-24-20-7-5-19(12-23(20)27-31(30(24)38-26)36-10-9-35-27)18-6-8-21-22(11-18)25-14-34-15-37-28(25)32-29(21)39-33(40-32)17(3)4;1-16(2)28-13-24-20-7-6-19-12-29(39-32(19)22(20)9-10-27(24)36-28)18-5-8-21-23(11-18)25-14-34-35-15-26(25)31-30(21)37-33(38-31)17(3)4;1-16(2)27-13-24-20-7-5-19(12-25(20)32-22(9-10-39-32)28(24)36-27)18-6-8-21-23(11-18)26-14-34-15-35-29(26)31-30(21)37-33(38-31)17(3)4;1-15(2)25-11-22-20-8-6-18-10-27(39-31(18)30(20)38-14-26(22)35-25)17-5-7-19-21(9-17)23-12-33-34-13-24(23)29-28(19)36-32(37-29)16(3)4/h5-10,12-17H,11H2,1-4H3,(H,39,40);5-12,14-17H,13H2,1-4H3,(H,39,40);5-8,11-12,14-17,34H,9-10,13H2,1-4H3;5-12,14-17H,13H2,1-4H3,(H,37,38);5-10,12-13,15-16,33H,11,14H2,1-4H3
InChIKeyOTMWQCAUJWHJLK-UHFFFAOYSA-N
XLogP41.85
TPSA394.89 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002626.30
LogP ≤ 541.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene with MolForge

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What is the IUPAC name of 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The IUPAC name of 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (CID 158405188) is 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.
What is the SMILES notation for 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The canonical SMILES for 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is CC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4c[nH]ncc4c4nc(C(C)C)nc54)sc3c1CC2.CC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4c[nH]ncc4c4nc(C(C)C)nc54)sc3c1OC2.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4cncnc4c4[nH]c(C(C)C)nc54)cc3c3sccc23)C1.
What is the InChIKey of 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The InChIKey is OTMWQCAUJWHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H27N7.C33H29N5S.C33H27N5S.C32H27N5OS/c1-16(2)27-11-24-20-7-5-18(9-22(20)25-12-34-14-36-28(25)31(24)38-27)19-6-8-21-23(10-19)26-13-35-15-37-29(26)32-30(21)39-33(40-32)17(3)4;1-16(2)26-13-24-20-7-5-19(12-23(20)27-31(30(24)38-26)36-10-9-35-27)18-6-8-21-22(11-18)25-14-34-15-37-28(25)32-29(21)39-33(40-32)17(3)4;1-16(2)28-13-24-20-7-6-19-12-29(39-32(19)22(20)9-10-27(24)36-28)18-5-8-21-23(11-18)25-14-34-35-15-26(25)31-30(21)37-33(38-31)17(3)4;1-16(2)27-13-24-20-7-5-19(12-25(20)32-22(9-10-39-32)28(24)36-27)18-6-8-21-23(11-18)26-14-34-15-35-29(26)31-30(21)37-33(38-31)17(3)4;1-15(2)25-11-22-20-8-6-18-10-27(39-31(18)30(20)38-14-26(22)35-25)17-5-7-19-21(9-17)23-12-33-34-13-24(23)29-28(19)36-32(37-29)16(3)4/h5-10,12-17H,11H2,1-4H3,(H,39,40);5-12,14-17H,13H2,1-4H3,(H,39,40);5-8,11-12,14-17,34H,9-10,13H2,1-4H3;5-12,14-17H,13H2,1-4H3,(H,37,38);5-10,12-13,15-16,33H,11,14H2,1-4H3.
What are the key properties of 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene has a molecular weight of 2626.30 g/mol, XLogP of 41.85, 15 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;12-propan-2-yl-4-(4-propan-2-yl-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaen-15-yl)-16-oxa-3-thia-13-azatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),4,7,10(14),12-hexaene;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is sourced from PubChem (CID 158405188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).