6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine

C54H42N2 — CID 59515013

About 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine

6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine (PubChem CID 59515013) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
• PubChem CID: 59515013
• Molecular Formula: C54H42N2
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.33
• IUPAC Name: 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
• SMILES: Cc1ccc(N(c2ccc3ccccc3c2)c2cc3c4ccccc4c(N(c4ccc(C)c(C)c4)c4ccc5ccccc5c4)cc3c3ccccc23)cc1C
• InChI: InChI=1S/C54H42N2/c1-35-21-25-43(29-37(35)3)55(45-27-23-39-13-5-7-15-41(39)31-45)53-33-51-48-18-10-12-20-50(48)54(34-52(51)47-17-9-11-19-49(47)53)56(44-26-22-36(2)38(4)30-44)46-28-24-40-14-6-8-16-42(40)32-46/h5-34H,1-4H3
• InChIKey: XBKTUEWIBUETDF-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	15.63
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(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine (CID 59515013) is 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine is Cc1ccc(N(c2ccc3ccccc3c2)c2cc3c4ccccc4c(N(c4ccc(C)c(C)c4)c4ccc5ccccc5c4)cc3c3ccccc23)cc1C.

What is the InChIKey of 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

The InChIKey is XBKTUEWIBUETDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2/c1-35-21-25-43(29-37(35)3)55(45-27-23-39-13-5-7-15-41(39)31-45)53-33-51-48-18-10-12-20-50(48)54(34-52(51)47-17-9-11-19-49(47)53)56(44-26-22-36(2)38(4)30-44)46-28-24-40-14-6-8-16-42(40)32-46/h5-34H,1-4H3.

What are the key properties of 6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine has a molecular weight of 718.94 g/mol, XLogP of 15.63, 6 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(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine is sourced from PubChem (CID 59515013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).