3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

C78H140N2O2 — CID 140550383

About 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (PubChem CID 140550383) has the molecular formula C78H140N2O2 and a molecular weight of 1137.99 g/mol. Its IUPAC name is 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• PubChem CID: 140550383
• Molecular Formula: C78H140N2O2
• Molecular Weight: 1137.99 g/mol
• Exact Mass: 1137.09
• IUPAC Name: 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• SMILES: CCCCCCCCOC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(C(C)(C)C)CC3)C3CCC4C5C(CCC2C35)C(C2CCC(C(C)(C)C)CC2)CC4N(C2CCC(C)CC2)C2CCC(OCCCCCCCC)CC2)CC1
• InChI: InChI=1S/C78H140N2O2/c1-11-13-15-17-19-21-51-81-65-43-39-63(40-44-65)79(61-35-23-55(3)24-36-61)73-53-71(57-27-31-59(32-28-57)77(5,6)7)67-48-50-70-74(54-72(68-47-49-69(73)75(67)76(68)70)58-29-33-60(34-30-58)78(8,9)10)80(62-37-25-56(4)26-38-62)64-41-45-66(46-42-64)82-52-22-20-18-16-14-12-2/h55-76H,11-54H2,1-10H3
• InChIKey: JLQUTWJCJAFDJQ-UHFFFAOYSA-N
• XLogP: 21.89
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.99
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The IUPAC name of 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (CID 140550383) is 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

What is the SMILES notation for 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The canonical SMILES for 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is CCCCCCCCOC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(C(C)(C)C)CC3)C3CCC4C5C(CCC2C35)C(C2CCC(C(C)(C)C)CC2)CC4N(C2CCC(C)CC2)C2CCC(OCCCCCCCC)CC2)CC1.

What is the InChIKey of 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The InChIKey is JLQUTWJCJAFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H140N2O2/c1-11-13-15-17-19-21-51-81-65-43-39-63(40-44-65)79(61-35-23-55(3)24-36-61)73-53-71(57-27-31-59(32-28-57)77(5,6)7)67-48-50-70-74(54-72(68-47-49-69(73)75(67)76(68)70)58-29-33-60(34-30-58)78(8,9)10)80(62-37-25-56(4)26-38-62)64-41-45-66(46-42-64)82-52-22-20-18-16-14-12-2/h55-76H,11-54H2,1-10H3.

What are the key properties of 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine has a molecular weight of 1137.99 g/mol, XLogP of 21.89, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is sourced from PubChem (CID 140550383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).