1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

C70H56N2 — CID 118929938

About 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 118929938) has the molecular formula C70H56N2 and a molecular weight of 925.23 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 118929938
• Molecular Formula: C70H56N2
• Molecular Weight: 925.23 g/mol
• Exact Mass: 924.44
• IUPAC Name: 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)ccc3c(C(C)C)cc4c(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)ccc1c4c32
• InChI: InChI=1S/C70H56N2/c1-47(2)63-45-65-67(71(57-33-25-53(26-34-57)49-17-9-5-10-18-49)58-35-27-54(28-36-58)50-19-11-6-12-20-50)44-42-62-64(48(3)4)46-66-68(43-41-61(63)69(66)70(62)65)72(59-37-29-55(30-38-59)51-21-13-7-14-22-51)60-39-31-56(32-40-60)52-23-15-8-16-24-52/h5-48H,1-4H3
• InChIKey: VOIUGYSZQFQYCO-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.23
LogP ≤ 5	20.44
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,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (CID 118929938) is 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)ccc3c(C(C)C)cc4c(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)ccc1c4c32.

What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is VOIUGYSZQFQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56N2/c1-47(2)63-45-65-67(71(57-33-25-53(26-34-57)49-17-9-5-10-18-49)58-35-27-54(28-36-58)50-19-11-6-12-20-50)44-42-62-64(48(3)4)46-66-68(43-41-61(63)69(66)70(62)65)72(59-37-29-55(30-38-59)51-21-13-7-14-22-51)60-39-31-56(32-40-60)52-23-15-8-16-24-52/h5-48H,1-4H3.

What are the key properties of 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?

1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 925.23 g/mol, XLogP of 20.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 118929938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).