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

C86H86N2 — CID 87355616

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

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine (PubChem CID 87355616) has the molecular formula C86H86N2 and a molecular weight of 1147.65 g/mol. Its IUPAC name is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
• PubChem CID: 87355616
• Molecular Formula: C86H86N2
• Molecular Weight: 1147.65 g/mol
• Exact Mass: 1146.68
• IUPAC Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
• SMILES: Cc1ccc(N(c2cccc(-c3ccccc3-c3cccc(C(C)(C)CC(C)(C)C)c3)c2)c2cc3c4ccccc4c(N(c4cccc(-c5ccccc5-c5cccc(C(C)(C)CC(C)(C)C)c5)c4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1
• InChI: InChI=1S/C86H86N2/c1-57-43-45-79(59(3)47-57)87(67-33-25-29-63(51-67)71-37-17-15-35-69(71)61-27-23-31-65(49-61)85(11,12)55-83(5,6)7)81-53-77-74-40-20-22-42-76(74)82(54-78(77)73-39-19-21-41-75(73)81)88(80-46-44-58(2)48-60(80)4)68-34-26-30-64(52-68)72-38-18-16-36-70(72)62-28-24-32-66(50-62)86(13,14)56-84(8,9)10/h15-54H,55-56H2,1-14H3
• InChIKey: TXVSAWWPTDZCHM-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.65
LogP ≤ 5	25.42
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-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine (CID 87355616) is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)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[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine is Cc1ccc(N(c2cccc(-c3ccccc3-c3cccc(C(C)(C)CC(C)(C)C)c3)c2)c2cc3c4ccccc4c(N(c4cccc(-c5ccccc5-c5cccc(C(C)(C)CC(C)(C)C)c5)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-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine?

The InChIKey is TXVSAWWPTDZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H86N2/c1-57-43-45-79(59(3)47-57)87(67-33-25-29-63(51-67)71-37-17-15-35-69(71)61-27-23-31-65(49-61)85(11,12)55-83(5,6)7)81-53-77-74-40-20-22-42-76(74)82(54-78(77)73-39-19-21-41-75(73)81)88(80-46-44-58(2)48-60(80)4)68-34-26-30-64(52-68)72-38-18-16-36-70(72)62-28-24-32-66(50-62)86(13,14)56-84(8,9)10/h15-54H,55-56H2,1-14H3.

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

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine has a molecular weight of 1147.65 g/mol, XLogP of 25.42, 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-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine is sourced from PubChem (CID 87355616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).