6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

C63H60N2 — CID 145044757

About 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 145044757) has the molecular formula C63H60N2 and a molecular weight of 845.19 g/mol. Its IUPAC name is 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 145044757
• Molecular Formula: C63H60N2
• Molecular Weight: 845.19 g/mol
• Exact Mass: 844.48
• IUPAC Name: 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: C=C/C=C\C(=C/CC)N(c1ccc(-c2ccccc2)cc1C)c1cc(C(C)C)c2ccc3c(N(c4cccc(C)c4)c4ccc(-c5ccccc5)cc4C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C63H60N2/c1-10-12-26-50(20-11-2)64(58-34-28-48(37-44(58)8)46-22-15-13-16-23-46)60-39-56(41(3)4)52-31-33-55-61(40-57(42(5)6)53-30-32-54(60)62(52)63(53)55)65(51-27-19-21-43(7)36-51)59-35-29-49(38-45(59)9)47-24-17-14-18-25-47/h10,12-42H,1,11H2,2-9H3/b26-12-,50-20+
• InChIKey: VEEVKZAHDKIUHO-OJPXEKSOSA-N
• XLogP: 18.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.19
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 145044757) is 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is C=C/C=C\C(=C/CC)N(c1ccc(-c2ccccc2)cc1C)c1cc(C(C)C)c2ccc3c(N(c4cccc(C)c4)c4ccc(-c5ccccc5)cc4C)cc(C(C)C)c4ccc1c2c43.

What is the InChIKey of 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is VEEVKZAHDKIUHO-OJPXEKSOSA-N. The full InChI is InChI=1S/C63H60N2/c1-10-12-26-50(20-11-2)64(58-34-28-48(37-44(58)8)46-22-15-13-16-23-46)60-39-56(41(3)4)52-31-33-55-61(40-57(42(5)6)53-30-32-54(60)62(52)63(53)55)65(51-27-19-21-43(7)36-51)59-35-29-49(38-45(59)9)47-24-17-14-18-25-47/h10,12-42H,1,11H2,2-9H3/b26-12-,50-20+.

What are the key properties of 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 845.19 g/mol, XLogP of 18.73, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 145044757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).