1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C70H60N2 — CID 146182445

About 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 146182445) has the molecular formula C70H60N2 and a molecular weight of 929.26 g/mol. Its IUPAC name is 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 146182445
• Molecular Formula: C70H60N2
• Molecular Weight: 929.26 g/mol
• Exact Mass: 928.48
• IUPAC Name: 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc2ccc(C)c(N(c3ccc(-c4ccccc4)cc3)c3cc(C(C)C)c4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)c2c1
• InChI: InChI=1S/C70H60N2/c1-43(2)61-41-65(71(55-31-27-51(28-32-55)49-15-11-9-12-16-49)69-47(7)21-25-53-23-19-45(5)39-63(53)69)59-38-36-58-62(44(3)4)42-66(60-37-35-57(61)67(59)68(58)60)72(56-33-29-52(30-34-56)50-17-13-10-14-18-50)70-48(8)22-26-54-24-20-46(6)40-64(54)70/h9-44H,1-8H3
• InChIKey: SWPCEAWEOQRIJZ-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.26
LogP ≤ 5	20.64
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 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 146182445) is 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc2ccc(C)c(N(c3ccc(-c4ccccc4)cc3)c3cc(C(C)C)c4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)c2c1.

What is the InChIKey of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is SWPCEAWEOQRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60N2/c1-43(2)61-41-65(71(55-31-27-51(28-32-55)49-15-11-9-12-16-49)69-47(7)21-25-53-23-19-45(5)39-63(53)69)59-38-36-58-62(44(3)4)42-66(60-37-35-57(61)67(59)68(58)60)72(56-33-29-52(30-34-56)50-17-13-10-14-18-50)70-48(8)22-26-54-24-20-46(6)40-64(54)70/h9-44H,1-8H3.

What are the key properties of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 929.26 g/mol, XLogP of 20.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 146182445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).