3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

C86H152N2 — CID 140550449

About 3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (PubChem CID 140550449) has the molecular formula C86H152N2 and a molecular weight of 1214.18 g/mol. Its IUPAC name is 3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-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-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• PubChem CID: 140550449
• Molecular Formula: C86H152N2
• Molecular Weight: 1214.18 g/mol
• Exact Mass: 1213.20
• IUPAC Name: 3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• SMILES: CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(CCCC)C4CCCCC43)C3CCC4C5C(CCC2C35)C(C2CCC(CCCC)C3CCCCC32)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1
• InChI: InChI=1S/C86H152N2/c1-7-11-15-17-19-21-27-63-39-49-69(50-40-63)87(67-45-35-61(5)36-46-67)83-59-81(75-53-43-65(29-13-9-3)71-31-23-25-33-73(71)75)77-56-58-80-84(88(68-47-37-62(6)38-48-68)70-51-41-64(42-52-70)28-22-20-18-16-12-8-2)60-82(78-55-57-79(83)85(77)86(78)80)76-54-44-66(30-14-10-4)72-32-24-26-34-74(72)76/h61-86H,7-60H2,1-6H3
• InChIKey: HVDFKVCRICBZOD-UHFFFAOYSA-N
• XLogP: 25.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.18
LogP ≤ 5	25.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-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-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (CID 140550449) is 3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-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-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-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-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(CCCC)C4CCCCC43)C3CCC4C5C(CCC2C35)C(C2CCC(CCCC)C3CCCCC32)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1.

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

The InChIKey is HVDFKVCRICBZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H152N2/c1-7-11-15-17-19-21-27-63-39-49-69(50-40-63)87(67-45-35-61(5)36-46-67)83-59-81(75-53-43-65(29-13-9-3)71-31-23-25-33-73(71)75)77-56-58-80-84(88(68-47-37-62(6)38-48-68)70-51-41-64(42-52-70)28-22-20-18-16-12-8-2)60-82(78-55-57-79(83)85(77)86(78)80)76-54-44-66(30-14-10-4)72-32-24-26-34-74(72)76/h61-86H,7-60H2,1-6H3.

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

3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-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 1214.18 g/mol, XLogP of 25.47, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis(4-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-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 140550449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).