2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole

C46H48F2N6 — CID 129118092

IUPAC2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
SMILESFc1cc2cc(-c3ccc4nc([C@@H]5C[C@@H]6CCCC[C@@H]6N5)[nH]c4c3)c1CCc1cc(F)c(c(-c3ccc4nc([C@@H]5C[C@@H]6CCCC[C@@H]6N5)[nH]c4c3)c1)CC2
InChIInChI=1S/C46H48F2N6/c47-35-19-25-10-14-32-34(28-12-16-40-42(22-28)54-46(52-40)44-24-30-6-2-4-8-38(30)50-44)18-26(20-36(32)48)9-13-31(35)33(17-25)27-11-15-39-41(21-27)53-45(51-39)43-23-29-5-1-3-7-37(29)49-43/h11-12,15-22,29-30,37-38,43-44,49-50H,1-10,13-14,23-24H2,(H,51,53)(H,52,54)/t29-,30-,37-,38-,43-,44-/m0/s1
InChIKeyHRWXCHSVUPAYMP-SDXMQZKLSA-N
MW722.93 g/mol
LogP10.12
Rot. Bonds4

About 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole

2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole (PubChem CID 129118092) has the molecular formula C46H48F2N6 and a molecular weight of 722.93 g/mol. Its IUPAC name is 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
PubChem CID129118092
Molecular FormulaC46H48F2N6
Molecular Weight722.93 g/mol
Exact Mass722.39
IUPAC Name2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
SMILESFc1cc2cc(-c3ccc4nc([C@@H]5C[C@@H]6CCCC[C@@H]6N5)[nH]c4c3)c1CCc1cc(F)c(c(-c3ccc4nc([C@@H]5C[C@@H]6CCCC[C@@H]6N5)[nH]c4c3)c1)CC2
InChIInChI=1S/C46H48F2N6/c47-35-19-25-10-14-32-34(28-12-16-40-42(22-28)54-46(52-40)44-24-30-6-2-4-8-38(30)50-44)18-26(20-36(32)48)9-13-31(35)33(17-25)27-11-15-39-41(21-27)53-45(51-39)43-23-29-5-1-3-7-37(29)49-43/h11-12,15-22,29-30,37-38,43-44,49-50H,1-10,13-14,23-24H2,(H,51,53)(H,52,54)/t29-,30-,37-,38-,43-,44-/m0/s1
InChIKeyHRWXCHSVUPAYMP-SDXMQZKLSA-N
XLogP10.12
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
The IUPAC name of 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole (CID 129118092) is 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole is Fc1cc2cc(-c3ccc4nc([C@@H]5C[C@@H]6CCCC[C@@H]6N5)[nH]c4c3)c1CCc1cc(F)c(c(-c3ccc4nc([C@@H]5C[C@@H]6CCCC[C@@H]6N5)[nH]c4c3)c1)CC2.
What is the InChIKey of 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
The InChIKey is HRWXCHSVUPAYMP-SDXMQZKLSA-N. The full InChI is InChI=1S/C46H48F2N6/c47-35-19-25-10-14-32-34(28-12-16-40-42(22-28)54-46(52-40)44-24-30-6-2-4-8-38(30)50-44)18-26(20-36(32)48)9-13-31(35)33(17-25)27-11-15-39-41(21-27)53-45(51-39)43-23-29-5-1-3-7-37(29)49-43/h11-12,15-22,29-30,37-38,43-44,49-50H,1-10,13-14,23-24H2,(H,51,53)(H,52,54)/t29-,30-,37-,38-,43-,44-/m0/s1.
What are the key properties of 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole has a molecular weight of 722.93 g/mol, XLogP of 10.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole is sourced from PubChem (CID 129118092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).