5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C270H171F8N23 — CID 157445588

IUPAC5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)nc(C(F)(F)F)n1.Fc1nc(F)nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cccc6c7ccccc7n-5c46)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6cccc7c6n(c5c4)-c4ccccc4C7(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(-n2c(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/3C52H34N4.C44H29N3.C36H20F6N4.C34H20F2N4/c1-5-17-36(18-6-1)49-53-50(37-19-7-2-8-20-37)55-51(54-49)38-31-29-35(30-32-38)39-33-43-42-25-13-15-27-46(42)56-47-28-16-14-26-44(47)52(45(34-39)48(43)56,40-21-9-3-10-22-40)41-23-11-4-12-24-41;1-5-16-36(17-6-1)49-53-50(37-18-7-2-8-19-37)55-51(54-49)38-30-28-35(29-31-38)39-32-33-42-43-24-15-26-45-48(43)56(47(42)34-39)46-27-14-13-25-44(46)52(45,40-20-9-3-10-21-40)41-22-11-4-12-23-41;1-5-16-36(17-6-1)49-53-50(37-18-7-2-8-19-37)55-51(54-49)38-30-28-35(29-31-38)39-32-33-47-45(34-39)52(40-20-9-3-10-21-40,41-22-11-4-12-23-41)44-26-15-25-43-42-24-13-14-27-46(42)56(47)48(43)44;1-4-15-31(16-5-1)44(32-17-6-2-7-18-32)36-22-10-12-25-40(36)47-39-28-27-30(29-35(39)34-21-14-23-37(44)42(34)47)43-45-38-24-11-13-26-41(38)46(43)33-19-8-3-9-20-33;37-35(38,39)32-43-31(44-33(45-32)36(40,41)42)21-18-19-28-25(20-21)24-14-9-16-27-30(24)46(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23;35-32-37-31(38-33(36)39-32)21-18-19-28-25(20-21)24-14-9-16-27-30(24)40(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h3*1-34H;1-29H;1-20H;1-20H
InChIKeyBSEJRCOIQMIDPW-UHFFFAOYSA-N
MW3889.48 g/mol
LogP64.46
Rot. Bonds28

About 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 157445588) has the molecular formula C270H171F8N23 and a molecular weight of 3889.48 g/mol. Its IUPAC name is 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
PubChem CID157445588
Molecular FormulaC270H171F8N23
Molecular Weight3889.48 g/mol
Exact Mass3886.40
IUPAC Name5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)nc(C(F)(F)F)n1.Fc1nc(F)nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cccc6c7ccccc7n-5c46)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6cccc7c6n(c5c4)-c4ccccc4C7(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(-n2c(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/3C52H34N4.C44H29N3.C36H20F6N4.C34H20F2N4/c1-5-17-36(18-6-1)49-53-50(37-19-7-2-8-20-37)55-51(54-49)38-31-29-35(30-32-38)39-33-43-42-25-13-15-27-46(42)56-47-28-16-14-26-44(47)52(45(34-39)48(43)56,40-21-9-3-10-22-40)41-23-11-4-12-24-41;1-5-16-36(17-6-1)49-53-50(37-18-7-2-8-19-37)55-51(54-49)38-30-28-35(29-31-38)39-32-33-42-43-24-15-26-45-48(43)56(47(42)34-39)46-27-14-13-25-44(46)52(45,40-20-9-3-10-21-40)41-22-11-4-12-23-41;1-5-16-36(17-6-1)49-53-50(37-18-7-2-8-19-37)55-51(54-49)38-30-28-35(29-31-38)39-32-33-47-45(34-39)52(40-20-9-3-10-21-40,41-22-11-4-12-23-41)44-26-15-25-43-42-24-13-14-27-46(42)56(47)48(43)44;1-4-15-31(16-5-1)44(32-17-6-2-7-18-32)36-22-10-12-25-40(36)47-39-28-27-30(29-35(39)34-21-14-23-37(44)42(34)47)43-45-38-24-11-13-26-41(38)46(43)33-19-8-3-9-20-33;37-35(38,39)32-43-31(44-33(45-32)36(40,41)42)21-18-19-28-25(20-21)24-14-9-16-27-30(24)46(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23;35-32-37-31(38-33(36)39-32)21-18-19-28-25(20-21)24-14-9-16-27-30(24)40(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h3*1-34H;1-29H;1-20H;1-20H
InChIKeyBSEJRCOIQMIDPW-UHFFFAOYSA-N
XLogP64.46
TPSA240.75 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003889.48
LogP ≤ 564.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene with MolForge

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CID 118259450

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 157445588) is 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is FC(F)(F)c1nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)nc(C(F)(F)F)n1.Fc1nc(F)nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cccc6c7ccccc7n-5c46)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6cccc7c6n(c5c4)-c4ccccc4C7(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(-n2c(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is BSEJRCOIQMIDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C52H34N4.C44H29N3.C36H20F6N4.C34H20F2N4/c1-5-17-36(18-6-1)49-53-50(37-19-7-2-8-20-37)55-51(54-49)38-31-29-35(30-32-38)39-33-43-42-25-13-15-27-46(42)56-47-28-16-14-26-44(47)52(45(34-39)48(43)56,40-21-9-3-10-22-40)41-23-11-4-12-24-41;1-5-16-36(17-6-1)49-53-50(37-18-7-2-8-19-37)55-51(54-49)38-30-28-35(29-31-38)39-32-33-42-43-24-15-26-45-48(43)56(47(42)34-39)46-27-14-13-25-44(46)52(45,40-20-9-3-10-21-40)41-22-11-4-12-23-41;1-5-16-36(17-6-1)49-53-50(37-18-7-2-8-19-37)55-51(54-49)38-30-28-35(29-31-38)39-32-33-47-45(34-39)52(40-20-9-3-10-21-40,41-22-11-4-12-23-41)44-26-15-25-43-42-24-13-14-27-46(42)56(47)48(43)44;1-4-15-31(16-5-1)44(32-17-6-2-7-18-32)36-22-10-12-25-40(36)47-39-28-27-30(29-35(39)34-21-14-23-37(44)42(34)47)43-45-38-24-11-13-26-41(38)46(43)33-19-8-3-9-20-33;37-35(38,39)32-43-31(44-33(45-32)36(40,41)42)21-18-19-28-25(20-21)24-14-9-16-27-30(24)46(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23;35-32-37-31(38-33(36)39-32)21-18-19-28-25(20-21)24-14-9-16-27-30(24)40(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h3*1-34H;1-29H;1-20H;1-20H.
What are the key properties of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 3889.48 g/mol, XLogP of 64.46, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-difluoro-1,3,5-triazin-2-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-diphenyl-5-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 157445588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).