9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

C56H90N4 — CID 163854753

IUPAC9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESC1=CC2C(CC1)NC(C1CCC(N3C4CCCCC4C4CC(C5CCC(C6C=CC7C(C6)C6CCCCC6N7C6CCCCC6)CC5)CCC43)CC1)NC2C1CCCCC1
InChIInChI=1S/C56H90N4/c1-3-13-39(14-4-1)55-47-19-7-10-20-50(47)57-56(58-55)40-27-31-44(32-28-40)60-52-22-12-9-18-46(52)49-36-42(30-34-54(49)60)38-25-23-37(24-26-38)41-29-33-53-48(35-41)45-17-8-11-21-51(45)59(53)43-15-5-2-6-16-43/h7,19,29,33,37-58H,1-6,8-18,20-28,30-32,34-36H2
InChIKeyOXJHNUKCCAKDRF-UHFFFAOYSA-N
MW819.36 g/mol
LogP12.58
Rot. Bonds6

About 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (PubChem CID 163854753) has the molecular formula C56H90N4 and a molecular weight of 819.36 g/mol. Its IUPAC name is 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
PubChem CID163854753
Molecular FormulaC56H90N4
Molecular Weight819.36 g/mol
Exact Mass818.72
IUPAC Name9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESC1=CC2C(CC1)NC(C1CCC(N3C4CCCCC4C4CC(C5CCC(C6C=CC7C(C6)C6CCCCC6N7C6CCCCC6)CC5)CCC43)CC1)NC2C1CCCCC1
InChIInChI=1S/C56H90N4/c1-3-13-39(14-4-1)55-47-19-7-10-20-50(47)57-56(58-55)40-27-31-44(32-28-40)60-52-22-12-9-18-46(52)49-36-42(30-34-54(49)60)38-25-23-37(24-26-38)41-29-33-53-48(35-41)45-17-8-11-21-51(45)59(53)43-15-5-2-6-16-43/h7,19,29,33,37-58H,1-6,8-18,20-28,30-32,34-36H2
InChIKeyOXJHNUKCCAKDRF-UHFFFAOYSA-N
XLogP12.58
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.36
LogP ≤ 512.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The IUPAC name of 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (CID 163854753) is 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.
What is the SMILES notation for 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The canonical SMILES for 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is C1=CC2C(CC1)NC(C1CCC(N3C4CCCCC4C4CC(C5CCC(C6C=CC7C(C6)C6CCCCC6N7C6CCCCC6)CC5)CCC43)CC1)NC2C1CCCCC1.
What is the InChIKey of 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The InChIKey is OXJHNUKCCAKDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90N4/c1-3-13-39(14-4-1)55-47-19-7-10-20-50(47)57-56(58-55)40-27-31-44(32-28-40)60-52-22-12-9-18-46(52)49-36-42(30-34-54(49)60)38-25-23-37(24-26-38)41-29-33-53-48(35-41)45-17-8-11-21-51(45)59(53)43-15-5-2-6-16-43/h7,19,29,33,37-58H,1-6,8-18,20-28,30-32,34-36H2.
What are the key properties of 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole has a molecular weight of 819.36 g/mol, XLogP of 12.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-6-[4-[9-[4-(4-cyclohexyl-1,2,3,4,4a,7,8,8a-octahydroquinazolin-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is sourced from PubChem (CID 163854753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).