2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

C46H81N5 — CID 170076035

IUPAC2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESC1CCC(C2CCC(C3NC(C4CCC(C5CCCCC5)CC4)NC(C4CCCC(C5NC6CCCCC6N5C5CCCCC5)C4)N3)CC2)CC1
InChIInChI=1S/C46H81N5/c1-4-13-32(14-5-1)34-23-27-36(28-24-34)43-48-44(37-29-25-35(26-30-37)33-15-6-2-7-16-33)50-45(49-43)38-17-12-18-39(31-38)46-47-41-21-10-11-22-42(41)51(46)40-19-8-3-9-20-40/h32-50H,1-31H2
InChIKeyRTDPHZMXIRAZOE-UHFFFAOYSA-N
MW704.19 g/mol
LogP10.20
Rot. Bonds7

About 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (PubChem CID 170076035) has the molecular formula C46H81N5 and a molecular weight of 704.19 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.

Molecular Properties

Compound Name2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
PubChem CID170076035
Molecular FormulaC46H81N5
Molecular Weight704.19 g/mol
Exact Mass703.65
IUPAC Name2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESC1CCC(C2CCC(C3NC(C4CCC(C5CCCCC5)CC4)NC(C4CCCC(C5NC6CCCCC6N5C5CCCCC5)C4)N3)CC2)CC1
InChIInChI=1S/C46H81N5/c1-4-13-32(14-5-1)34-23-27-36(28-24-34)43-48-44(37-29-25-35(26-30-37)33-15-6-2-7-16-33)50-45(49-43)38-17-12-18-39(31-38)46-47-41-21-10-11-22-42(41)51(46)40-19-8-3-9-20-40/h32-50H,1-31H2
InChIKeyRTDPHZMXIRAZOE-UHFFFAOYSA-N
XLogP10.20
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.19
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-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-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The IUPAC name of 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (CID 170076035) is 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.
What is the SMILES notation for 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The canonical SMILES for 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is C1CCC(C2CCC(C3NC(C4CCC(C5CCCCC5)CC4)NC(C4CCCC(C5NC6CCCCC6N5C5CCCCC5)C4)N3)CC2)CC1.
What is the InChIKey of 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The InChIKey is RTDPHZMXIRAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81N5/c1-4-13-32(14-5-1)34-23-27-36(28-24-34)43-48-44(37-29-25-35(26-30-37)33-15-6-2-7-16-33)50-45(49-43)38-17-12-18-39(31-38)46-47-41-21-10-11-22-42(41)51(46)40-19-8-3-9-20-40/h32-50H,1-31H2.
What are the key properties of 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole has a molecular weight of 704.19 g/mol, XLogP of 10.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is sourced from PubChem (CID 170076035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).