2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

C170H96F10N14O2 — CID 158454513

IUPAC2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
SMILESFc1c(F)c(F)c(-c2cc(-c3ccc(-n4c5cccc6ccc7cccc4c7c65)cc3)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(F)c1F.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)nc4)cc(-n4c5cccc6ccc7cccc4c7c65)c3)cn2)nc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-n4c5cccc6ccc7cccc4c7c65)c3)nc3ccccc32)cc1.c1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-n5c6cccc7ccc8cccc5c8c76)c4)cc3)nc2c1
InChIInChI=1S/C46H29N5.C46H27N3O2.C40H25N5.C38H15F10N/c1-3-15-34(16-4-1)50-39-21-9-7-19-37(39)47-45(50)32-27-33(46-48-38-20-8-10-22-40(38)51(46)35-17-5-2-6-18-35)29-36(28-32)49-41-23-11-13-30-25-26-31-14-12-24-42(49)44(31)43(30)41;1-3-13-41-37(9-1)47-45(50-41)32-21-15-28(16-22-32)34-25-35(29-17-23-33(24-18-29)46-48-38-10-2-4-14-42(38)51-46)27-36(26-34)49-39-11-5-7-30-19-20-31-8-6-12-40(49)44(31)43(30)39;1-3-19-41-33(9-1)35-17-15-28(24-43-35)30-21-31(29-16-18-36(44-25-29)34-10-2-4-20-42-34)23-32(22-30)45-37-11-5-7-26-13-14-27-8-6-12-38(45)40(27)39(26)37;39-29-27(30(40)34(44)37(47)33(29)43)20-13-19(14-21(15-20)28-31(41)35(45)38(48)36(46)32(28)42)16-9-11-22(12-10-16)49-23-5-1-3-17-7-8-18-4-2-6-24(49)26(18)25(17)23/h1-29H;1-27H;1-25H;1-15H
InChIKeyHEKDFKKUCSYGAC-UHFFFAOYSA-N
MW2556.71 g/mol
LogP45.10
Rot. Bonds19

About 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (PubChem CID 158454513) has the molecular formula C170H96F10N14O2 and a molecular weight of 2556.71 g/mol. Its IUPAC name is 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.

Molecular Properties

Compound Name2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
PubChem CID158454513
Molecular FormulaC170H96F10N14O2
Molecular Weight2556.71 g/mol
Exact Mass2554.77
IUPAC Name2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
SMILESFc1c(F)c(F)c(-c2cc(-c3ccc(-n4c5cccc6ccc7cccc4c7c65)cc3)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(F)c1F.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)nc4)cc(-n4c5cccc6ccc7cccc4c7c65)c3)cn2)nc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-n4c5cccc6ccc7cccc4c7c65)c3)nc3ccccc32)cc1.c1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-n5c6cccc7ccc8cccc5c8c76)c4)cc3)nc2c1
InChIInChI=1S/C46H29N5.C46H27N3O2.C40H25N5.C38H15F10N/c1-3-15-34(16-4-1)50-39-21-9-7-19-37(39)47-45(50)32-27-33(46-48-38-20-8-10-22-40(38)51(46)35-17-5-2-6-18-35)29-36(28-32)49-41-23-11-13-30-25-26-31-14-12-24-42(49)44(31)43(30)41;1-3-13-41-37(9-1)47-45(50-41)32-21-15-28(16-22-32)34-25-35(29-17-23-33(24-18-29)46-48-38-10-2-4-14-42(38)51-46)27-36(26-34)49-39-11-5-7-30-19-20-31-8-6-12-40(49)44(31)43(30)39;1-3-19-41-33(9-1)35-17-15-28(24-43-35)30-21-31(29-16-18-36(44-25-29)34-10-2-4-20-42-34)23-32(22-30)45-37-11-5-7-26-13-14-27-8-6-12-38(45)40(27)39(26)37;39-29-27(30(40)34(44)37(47)33(29)43)20-13-19(14-21(15-20)28-31(41)35(45)38(48)36(46)32(28)42)16-9-11-22(12-10-16)49-23-5-1-3-17-7-8-18-4-2-6-24(49)26(18)25(17)23/h1-29H;1-27H;1-25H;1-15H
InChIKeyHEKDFKKUCSYGAC-UHFFFAOYSA-N
XLogP45.10
TPSA158.98 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002556.71
LogP ≤ 545.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene with MolForge

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Related Compounds

5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
2-[3-[4-[3-(4-Methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 58480069
2-[3-[4-[3,5-Bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 59439666
(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 144912177
CID 157119212
CID 157119212
(4,4-difluoropiperidin-1-yl)-[6-(2-methyl-1-benzofuran-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[3-(3,3-difluoropyrrolidin-1-yl)azetidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;(4-fluoropiperidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 157242209
4-(4-fluorophenyl)-7-[(2-propan-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]imidazol-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]imidazol-1-yl]methyl]quinoline-2-carboxamide;4-(4-methoxy-3-methylphenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide
CID 157424244
1-(2,6-diphenylphenyl)-2-[5-(4-fluorophenyl)-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;tris(iridium);tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157463071
4-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-2,5,6-trimethylpyrimidine;2,4,5-trimethyl-6-[3-(5-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]pyrimidine;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 157544793
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-methylphenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-2-methylcarbazole;9-[4-(3,5-difluorophenyl)-3-(2-pyrazin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157608574
8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-(4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane)
CID 157633979
2-[3-[4-[2-[4-[3-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[2-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[3-[2-[3-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[2-[4-[4-[5,6-bis(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
CID 157737893

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The IUPAC name of 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (CID 158454513) is 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.
What is the SMILES notation for 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The canonical SMILES for 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is Fc1c(F)c(F)c(-c2cc(-c3ccc(-n4c5cccc6ccc7cccc4c7c65)cc3)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(F)c1F.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)nc4)cc(-n4c5cccc6ccc7cccc4c7c65)c3)cn2)nc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-n4c5cccc6ccc7cccc4c7c65)c3)nc3ccccc32)cc1.c1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-n5c6cccc7ccc8cccc5c8c76)c4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The InChIKey is HEKDFKKUCSYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5.C46H27N3O2.C40H25N5.C38H15F10N/c1-3-15-34(16-4-1)50-39-21-9-7-19-37(39)47-45(50)32-27-33(46-48-38-20-8-10-22-40(38)51(46)35-17-5-2-6-18-35)29-36(28-32)49-41-23-11-13-30-25-26-31-14-12-24-42(49)44(31)43(30)41;1-3-13-41-37(9-1)47-45(50-41)32-21-15-28(16-22-32)34-25-35(29-17-23-33(24-18-29)46-48-38-10-2-4-14-42(38)51-46)27-36(26-34)49-39-11-5-7-30-19-20-31-8-6-12-40(49)44(31)43(30)39;1-3-19-41-33(9-1)35-17-15-28(24-43-35)30-21-31(29-16-18-36(44-25-29)34-10-2-4-20-42-34)23-32(22-30)45-37-11-5-7-26-13-14-27-8-6-12-38(45)40(27)39(26)37;39-29-27(30(40)34(44)37(47)33(29)43)20-13-19(14-21(15-20)28-31(41)35(45)38(48)36(46)32(28)42)16-9-11-22(12-10-16)49-23-5-1-3-17-7-8-18-4-2-6-24(49)26(18)25(17)23/h1-29H;1-27H;1-25H;1-15H.
What are the key properties of 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene has a molecular weight of 2556.71 g/mol, XLogP of 45.10, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)-5-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;15-[4-[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;15-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is sourced from PubChem (CID 158454513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).