2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

C53H88N2 — CID 144640562

IUPAC2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESC1CCC(N2C3CCCCC3NC2C2CCC(C3CCC4C(C3)C(C3CCC5CCCCC5C3)C3CCCCC3C4C3CCC4CCCCC4C3)CC2)CC1
InChIInChI=1S/C53H88N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h35-54H,1-34H2
InChIKeyOVJSVZXZIVBRBC-UHFFFAOYSA-N
MW753.30 g/mol
LogP13.97
Rot. Bonds5

About 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (PubChem CID 144640562) has the molecular formula C53H88N2 and a molecular weight of 753.30 g/mol. Its IUPAC name is 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.

Molecular Properties

Compound Name2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
PubChem CID144640562
Molecular FormulaC53H88N2
Molecular Weight753.30 g/mol
Exact Mass752.69
IUPAC Name2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESC1CCC(N2C3CCCCC3NC2C2CCC(C3CCC4C(C3)C(C3CCC5CCCCC5C3)C3CCCCC3C4C3CCC4CCCCC4C3)CC2)CC1
InChIInChI=1S/C53H88N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h35-54H,1-34H2
InChIKeyOVJSVZXZIVBRBC-UHFFFAOYSA-N
XLogP13.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.30
LogP ≤ 513.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The IUPAC name of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (CID 144640562) is 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.
What is the SMILES notation for 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The canonical SMILES for 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is C1CCC(N2C3CCCCC3NC2C2CCC(C3CCC4C(C3)C(C3CCC5CCCCC5C3)C3CCCCC3C4C3CCC4CCCCC4C3)CC2)CC1.
What is the InChIKey of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The InChIKey is OVJSVZXZIVBRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H88N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h35-54H,1-34H2.
What are the key properties of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole has a molecular weight of 753.30 g/mol, XLogP of 13.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is sourced from PubChem (CID 144640562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).