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

C100H98N2 — CID 58421132

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

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine (PubChem CID 58421132) has the molecular formula C100H98N2 and a molecular weight of 1327.90 g/mol. Its IUPAC name is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
• PubChem CID: 58421132
• Molecular Formula: C100H98N2
• Molecular Weight: 1327.90 g/mol
• Exact Mass: 1326.77
• IUPAC Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
• SMILES: CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(N(c5ccc(C)cc5C)c5cc6c7ccccc7c(N(c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCCCCC)cc%10)cc9)cc8)cc7)c7ccc(C)cc7C)cc6c6ccccc56)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C100H98N2/c1-7-9-11-13-15-17-19-25-75-33-37-77(38-34-75)79-41-45-81(46-42-79)83-49-53-85(54-50-83)87-57-61-89(62-58-87)101(97-65-31-71(3)67-73(97)5)99-69-95-92-28-22-24-30-94(92)100(70-96(95)91-27-21-23-29-93(91)99)102(98-66-32-72(4)68-74(98)6)90-63-59-88(60-64-90)86-55-51-84(52-56-86)82-47-43-80(44-48-82)78-39-35-76(36-40-78)26-20-18-16-14-12-10-8-2/h21-24,27-70H,7-20,25-26H2,1-6H3
• InChIKey: PYKZGNUBFGSJSW-UHFFFAOYSA-N
• XLogP: 29.91
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.90
LogP ≤ 5	29.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine (CID 58421132) is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine.

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

The canonical SMILES for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine is CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(N(c5ccc(C)cc5C)c5cc6c7ccccc7c(N(c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCCCCC)cc%10)cc9)cc8)cc7)c7ccc(C)cc7C)cc6c6ccccc56)cc4)cc3)cc2)cc1.

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

The InChIKey is PYKZGNUBFGSJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H98N2/c1-7-9-11-13-15-17-19-25-75-33-37-77(38-34-75)79-41-45-81(46-42-79)83-49-53-85(54-50-83)87-57-61-89(62-58-87)101(97-65-31-71(3)67-73(97)5)99-69-95-92-28-22-24-30-94(92)100(70-96(95)91-27-21-23-29-93(91)99)102(98-66-32-72(4)68-74(98)6)90-63-59-88(60-64-90)86-55-51-84(52-56-86)82-47-43-80(44-48-82)78-39-35-76(36-40-78)26-20-18-16-14-12-10-8-2/h21-24,27-70H,7-20,25-26H2,1-6H3.

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

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine has a molecular weight of 1327.90 g/mol, XLogP of 29.91, 28 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[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine is sourced from PubChem (CID 58421132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).