1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene

C71H90N2 — CID 90971481

About 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene

1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene (PubChem CID 90971481) has the molecular formula C71H90N2 and a molecular weight of 971.52 g/mol. Its IUPAC name is 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene.

Molecular Properties

• Compound Name: 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
• PubChem CID: 90971481
• Molecular Formula: C71H90N2
• Molecular Weight: 971.52 g/mol
• Exact Mass: 970.71
• IUPAC Name: 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)cc2)cc1
• InChI: InChI=1S/C40H44N2.C31H46/c1-5-7-9-33-15-23-37(24-16-33)41(35-19-11-31(3)12-20-35)39-27-29-40(30-28-39)42(36-21-13-32(4)14-22-36)38-25-17-34(18-26-38)10-8-6-2;1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31/h11-30H,5-10H2,1-4H3;17-20,23-24H,5-16,21-22H2,1-4H3
• InChIKey: ZQIUAALBYWCJQV-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.52
LogP ≤ 5	22.00
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 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene?

The IUPAC name of 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene (CID 90971481) is 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene.

What is the SMILES notation for 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene?

The canonical SMILES for 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)cc2)cc1.

What is the InChIKey of 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene?

The InChIKey is ZQIUAALBYWCJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2.C31H46/c1-5-7-9-33-15-23-37(24-16-33)41(35-19-11-31(3)12-20-35)39-27-29-40(30-28-39)42(36-21-13-32(4)14-22-36)38-25-17-34(18-26-38)10-8-6-2;1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31/h11-30H,5-10H2,1-4H3;17-20,23-24H,5-16,21-22H2,1-4H3.

What are the key properties of 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene?

1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene has a molecular weight of 971.52 g/mol, XLogP of 22.00, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene is sourced from PubChem (CID 90971481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).