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

C108H190N4 — CID 140550175

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

1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (PubChem CID 140550175) has the molecular formula C108H190N4 and a molecular weight of 1544.74 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-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,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
• PubChem CID: 140550175
• Molecular Formula: C108H190N4
• Molecular Weight: 1544.74 g/mol
• Exact Mass: 1543.50
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
• SMILES: CC1CCC(N(C2CCC(C3CCC(C(C)(C)C)CC3)CC2)C2CC(N(C3CCC(C)CC3)C3CCC(C4CCC(C(C)(C)C)CC4)CC3)C3CCC4C5C(CCC2C35)C(N(C2CCC(C)CC2)C2CCC(C3CCC(C(C)(C)C)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(C3CCC(C(C)(C)C)CC3)CC2)CC1
• InChI: InChI=1S/C108H190N4/c1-71-17-49-87(50-18-71)109(91-57-33-79(34-58-91)75-25-41-83(42-26-75)105(5,6)7)99-69-100(110(88-51-19-72(2)20-52-88)92-59-35-80(36-60-92)76-27-43-84(44-28-76)106(8,9)10)96-67-68-98-102(112(90-55-23-74(4)24-56-90)94-63-39-82(40-64-94)78-31-47-86(48-32-78)108(14,15)16)70-101(97-66-65-95(99)103(96)104(97)98)111(89-53-21-73(3)22-54-89)93-61-37-81(38-62-93)77-29-45-85(46-30-77)107(11,12)13/h71-104H,17-70H2,1-16H3
• InChIKey: BCGSCKLIZASNKS-UHFFFAOYSA-N
• XLogP: 29.72
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1544.74
LogP ≤ 5	29.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-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,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (CID 140550175) is 1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-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,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-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,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine is CC1CCC(N(C2CCC(C3CCC(C(C)(C)C)CC3)CC2)C2CC(N(C3CCC(C)CC3)C3CCC(C4CCC(C(C)(C)C)CC4)CC3)C3CCC4C5C(CCC2C35)C(N(C2CCC(C)CC2)C2CCC(C3CCC(C(C)(C)C)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(C3CCC(C(C)(C)C)CC3)CC2)CC1.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-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 BCGSCKLIZASNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H190N4/c1-71-17-49-87(50-18-71)109(91-57-33-79(34-58-91)75-25-41-83(42-26-75)105(5,6)7)99-69-100(110(88-51-19-72(2)20-52-88)92-59-35-80(36-60-92)76-27-43-84(44-28-76)106(8,9)10)96-67-68-98-102(112(90-55-23-74(4)24-56-90)94-63-39-82(40-64-94)78-31-47-86(48-32-78)108(14,15)16)70-101(97-66-65-95(99)103(96)104(97)98)111(89-53-21-73(3)22-54-89)93-61-37-81(38-62-93)77-29-45-85(46-30-77)107(11,12)13/h71-104H,17-70H2,1-16H3.

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

1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-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 1544.74 g/mol, XLogP of 29.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-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 140550175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).