2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine

C56H64N2 — CID 118520725

About 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine

2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine (PubChem CID 118520725) has the molecular formula C56H64N2 and a molecular weight of 765.14 g/mol. Its IUPAC name is 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine
• PubChem CID: 118520725
• Molecular Formula: C56H64N2
• Molecular Weight: 765.14 g/mol
• Exact Mass: 764.51
• IUPAC Name: 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine
• SMILES: CCCCc1cc(C)c(N(c2cc(C)cc(C)c2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4cc(C)cc(C)c4)c4c(C)cc(CCCC)cc4C)ccc23)c(C)c1
• InChI: InChI=1S/C56H64N2/c1-13-15-17-45-29-39(7)55(40(8)30-45)57(49-25-35(3)23-36(4)26-49)47-19-21-51-52-22-20-48(34-54(52)44(12)43(11)53(51)33-47)58(50-27-37(5)24-38(6)28-50)56-41(9)31-46(18-16-14-2)32-42(56)10/h19-34H,13-18H2,1-12H3
• InChIKey: URLHOHLHRFGVJY-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.14
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine?

The IUPAC name of 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine (CID 118520725) is 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine.

What is the SMILES notation for 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine?

The canonical SMILES for 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine is CCCCc1cc(C)c(N(c2cc(C)cc(C)c2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4cc(C)cc(C)c4)c4c(C)cc(CCCC)cc4C)ccc23)c(C)c1.

What is the InChIKey of 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine?

The InChIKey is URLHOHLHRFGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N2/c1-13-15-17-45-29-39(7)55(40(8)30-45)57(49-25-35(3)23-36(4)26-49)47-19-21-51-52-22-20-48(34-54(52)44(12)43(11)53(51)33-47)58(50-27-37(5)24-38(6)28-50)56-41(9)31-46(18-16-14-2)32-42(56)10/h19-34H,13-18H2,1-12H3.

What are the key properties of 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine?

2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine has a molecular weight of 765.14 g/mol, XLogP of 16.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine is sourced from PubChem (CID 118520725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).