6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine

C94H70N2 — CID 88536038

About 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine (PubChem CID 88536038) has the molecular formula C94H70N2 and a molecular weight of 1227.61 g/mol. Its IUPAC name is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine
• PubChem CID: 88536038
• Molecular Formula: C94H70N2
• Molecular Weight: 1227.61 g/mol
• Exact Mass: 1226.55
• IUPAC Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine
• SMILES: Cc1ccc(N(c2cccc(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2)c2cc3c4ccccc4c(N(c4cccc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1
• InChI: InChI=1S/C94H70N2/c1-63-49-51-89(65(3)53-63)95(77-43-27-41-73(55-77)93-83(69-33-15-7-16-34-69)57-75(67-29-11-5-12-30-67)58-84(93)70-35-17-8-18-36-70)91-61-87-80-46-24-26-48-82(80)92(62-88(87)79-45-23-25-47-81(79)91)96(90-52-50-64(2)54-66(90)4)78-44-28-42-74(56-78)94-85(71-37-19-9-20-38-71)59-76(68-31-13-6-14-32-68)60-86(94)72-39-21-10-22-40-72/h5-62H,1-4H3
• InChIKey: FLKBYJBLUUYYGK-UHFFFAOYSA-N
• XLogP: 26.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.61
LogP ≤ 5	26.66
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 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine (CID 88536038) is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine is Cc1ccc(N(c2cccc(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2)c2cc3c4ccccc4c(N(c4cccc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1.

What is the InChIKey of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine?

The InChIKey is FLKBYJBLUUYYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H70N2/c1-63-49-51-89(65(3)53-63)95(77-43-27-41-73(55-77)93-83(69-33-15-7-16-34-69)57-75(67-29-11-5-12-30-67)58-84(93)70-35-17-8-18-36-70)91-61-87-80-46-24-26-48-82(80)92(62-88(87)79-45-23-25-47-81(79)91)96(90-52-50-64(2)54-66(90)4)78-44-28-42-74(56-78)94-85(71-37-19-9-20-38-71)59-76(68-31-13-6-14-32-68)60-86(94)72-39-21-10-22-40-72/h5-62H,1-4H3.

What are the key properties of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine?

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine has a molecular weight of 1227.61 g/mol, XLogP of 26.66, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine is sourced from PubChem (CID 88536038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).