N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine

C56H89N5O — CID 163607240

About N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine

N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine (PubChem CID 163607240) has the molecular formula C56H89N5O and a molecular weight of 848.36 g/mol. Its IUPAC name is N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine.

Molecular Properties

• Compound Name: N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine
• PubChem CID: 163607240
• Molecular Formula: C56H89N5O
• Molecular Weight: 848.36 g/mol
• Exact Mass: 847.71
• IUPAC Name: N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine
• SMILES: NC(NC(NC1CCCC2C3CCC4C5CCCCC5N(C5C=CCC(C6C=CCCC6)C5)C4C3OC12)N1C2C=CCCC2C2CCCCC21)C1CCC(C2CCCCC2)CC1
• InChI: InChI=1S/C56H89N5O/c57-55(39-31-29-38(30-32-39)36-15-3-1-4-16-36)59-56(61-50-27-11-7-21-42(50)43-22-8-12-28-51(43)61)58-48-25-14-24-46-47-34-33-45-44-23-9-10-26-49(44)60(52(45)54(47)62-53(46)48)41-20-13-19-40(35-41)37-17-5-2-6-18-37/h5,11,13,17,20,27,36-56,58-59H,1-4,6-10,12,14-16,18-19,21-26,28-35,57H2
• InChIKey: HCVDQMDRUUGKEA-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 65.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.36
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine?

The IUPAC name of N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine (CID 163607240) is N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine.

What is the SMILES notation for N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine?

The canonical SMILES for N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine is NC(NC(NC1CCCC2C3CCC4C5CCCCC5N(C5C=CCC(C6C=CCCC6)C5)C4C3OC12)N1C2C=CCCC2C2CCCCC21)C1CCC(C2CCCCC2)CC1.

What is the InChIKey of N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine?

The InChIKey is HCVDQMDRUUGKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H89N5O/c57-55(39-31-29-38(30-32-39)36-15-3-1-4-16-36)59-56(61-50-27-11-7-21-42(50)43-22-8-12-28-51(43)61)58-48-25-14-24-46-47-34-33-45-44-23-9-10-26-49(44)60(52(45)54(47)62-53(46)48)41-20-13-19-40(35-41)37-17-5-2-6-18-37/h5,11,13,17,20,27,36-56,58-59H,1-4,6-10,12,14-16,18-19,21-26,28-35,57H2.

What are the key properties of N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine?

N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine has a molecular weight of 848.36 g/mol, XLogP of 11.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine is sourced from PubChem (CID 163607240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).