9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C50H87N9 — CID 164705916

IUPAC9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESCN1C2CCCCC2NC1C1CC(C2NC3CCCCC3N2C)C(C2NC3CCCCC3N2C)C(N2C3CCCCC3C3CCCCC32)C1C1NC2CCCCC2N1C
InChIInChI=1S/C50H87N9/c1-55-40-25-13-7-19-34(40)51-47(55)32-29-33(48-52-35-20-8-14-26-41(35)56(48)2)45(50-54-37-22-10-16-28-43(37)58(50)4)46(44(32)49-53-36-21-9-15-27-42(36)57(49)3)59-38-23-11-5-17-30(38)31-18-6-12-24-39(31)59/h30-54H,5-29H2,1-4H3
InChIKeyYMCXVTKSXLVQHM-UHFFFAOYSA-N
MW814.31 g/mol
LogP6.35
Rot. Bonds5

About 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 164705916) has the molecular formula C50H87N9 and a molecular weight of 814.31 g/mol. Its IUPAC name is 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

Compound Name9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
PubChem CID164705916
Molecular FormulaC50H87N9
Molecular Weight814.31 g/mol
Exact Mass813.71
IUPAC Name9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESCN1C2CCCCC2NC1C1CC(C2NC3CCCCC3N2C)C(C2NC3CCCCC3N2C)C(N2C3CCCCC3C3CCCCC32)C1C1NC2CCCCC2N1C
InChIInChI=1S/C50H87N9/c1-55-40-25-13-7-19-34(40)51-47(55)32-29-33(48-52-35-20-8-14-26-41(35)56(48)2)45(50-54-37-22-10-16-28-43(37)58(50)4)46(44(32)49-53-36-21-9-15-27-42(36)57(49)3)59-38-23-11-5-17-30(38)31-18-6-12-24-39(31)59/h30-54H,5-29H2,1-4H3
InChIKeyYMCXVTKSXLVQHM-UHFFFAOYSA-N
XLogP6.35
TPSA64.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.31
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 164705916) is 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is CN1C2CCCCC2NC1C1CC(C2NC3CCCCC3N2C)C(C2NC3CCCCC3N2C)C(N2C3CCCCC3C3CCCCC32)C1C1NC2CCCCC2N1C.
What is the InChIKey of 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is YMCXVTKSXLVQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H87N9/c1-55-40-25-13-7-19-34(40)51-47(55)32-29-33(48-52-35-20-8-14-26-41(35)56(48)2)45(50-54-37-22-10-16-28-43(37)58(50)4)46(44(32)49-53-36-21-9-15-27-42(36)57(49)3)59-38-23-11-5-17-30(38)31-18-6-12-24-39(31)59/h30-54H,5-29H2,1-4H3.
What are the key properties of 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 814.31 g/mol, XLogP of 6.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,3,5,6-tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 164705916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).