1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine

C122H218N4 — CID 140550394

About 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine

1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (PubChem CID 140550394) has the molecular formula C122H218N4 and a molecular weight of 1741.11 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
• PubChem CID: 140550394
• Molecular Formula: C122H218N4
• Molecular Weight: 1741.11 g/mol
• Exact Mass: 1739.72
• IUPAC Name: 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
• SMILES: CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(N(C3CCC(C4CCC(C(C)(C)C)CC4)CC3)C3CCC(C4CCC(C(C)(C)C)CC4)CC3)C3CCC4C5C(CCC2C35)C(N(C2CCC(C3CCC(C(C)(C)C)CC3)CC2)C2CCC(C3CCC(C(C)(C)C)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1
• InChI: InChI=1S/C122H218N4/c1-17-19-21-23-25-27-29-87-35-67-103(68-36-87)123(101-63-31-85(3)32-64-101)113-83-115(125(105-71-47-93(48-72-105)89-39-55-97(56-40-89)119(5,6)7)106-73-49-94(50-74-106)90-41-57-98(58-42-90)120(8,9)10)111-82-80-110-114(124(102-65-33-86(4)34-66-102)104-69-37-88(38-70-104)30-28-26-24-22-20-18-2)84-116(112-81-79-109(113)117(111)118(110)112)126(107-75-51-95(52-76-107)91-43-59-99(60-44-91)121(11,12)13)108-77-53-96(54-78-108)92-45-61-100(62-46-92)122(14,15)16/h85-118H,17-84H2,1-16H3
• InChIKey: MNLLEIXZLJMIDH-UHFFFAOYSA-N
• XLogP: 35.18
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1741.11
LogP ≤ 5	35.18
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 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (CID 140550394) is 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine is CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(N(C3CCC(C4CCC(C(C)(C)C)CC4)CC3)C3CCC(C4CCC(C(C)(C)C)CC4)CC3)C3CCC4C5C(CCC2C35)C(N(C2CCC(C3CCC(C(C)(C)C)CC3)CC2)C2CCC(C3CCC(C(C)(C)C)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1.

What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?

The InChIKey is MNLLEIXZLJMIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H218N4/c1-17-19-21-23-25-27-29-87-35-67-103(68-36-87)123(101-63-31-85(3)32-64-101)113-83-115(125(105-71-47-93(48-72-105)89-39-55-97(56-40-89)119(5,6)7)106-73-49-94(50-74-106)90-41-57-98(58-42-90)120(8,9)10)111-82-80-110-114(124(102-65-33-86(4)34-66-102)104-69-37-88(38-70-104)30-28-26-24-22-20-18-2)84-116(112-81-79-109(113)117(111)118(110)112)126(107-75-51-95(52-76-107)91-43-59-99(60-44-91)121(11,12)13)108-77-53-96(54-78-108)92-45-61-100(62-46-92)122(14,15)16/h85-118H,17-84H2,1-16H3.

What are the key properties of 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?

1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine has a molecular weight of 1741.11 g/mol, XLogP of 35.18, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine is sourced from PubChem (CID 140550394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).