N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine

C74H54N2 — CID 89375249

About N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine

N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine (PubChem CID 89375249) has the molecular formula C74H54N2 and a molecular weight of 971.26 g/mol. Its IUPAC name is N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine.

Molecular Properties

• Compound Name: N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine
• PubChem CID: 89375249
• Molecular Formula: C74H54N2
• Molecular Weight: 971.26 g/mol
• Exact Mass: 970.43
• IUPAC Name: N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine
• SMILES: Cc1ccc(N(c2ccc(C=Cc3ccc(-c4ccc(C=Cc5ccc(N(c6ccc(C)cc6)c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)cc3)cc2)c2ccc3c4c5c(ccc24)C=CCC5=CC3)cc1
• InChI: InChI=1S/C74H54N2/c1-49-9-37-63(38-10-49)75(69-47-35-61-31-29-57-5-3-7-59-33-45-67(69)73(61)71(57)59)65-41-21-53(22-42-65)15-13-51-17-25-55(26-18-51)56-27-19-52(20-28-56)14-16-54-23-43-66(44-24-54)76(64-39-11-50(2)12-40-64)70-48-36-62-32-30-58-6-4-8-60-34-46-68(70)74(62)72(58)60/h3-5,7-31,33-48H,6,32H2,1-2H3
• InChIKey: SNRATVIPKRZIMH-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.26
LogP ≤ 5	20.66
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine?

The IUPAC name of N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine (CID 89375249) is N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine.

What is the SMILES notation for N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine?

The canonical SMILES for N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine is Cc1ccc(N(c2ccc(C=Cc3ccc(-c4ccc(C=Cc5ccc(N(c6ccc(C)cc6)c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)cc3)cc2)c2ccc3c4c5c(ccc24)C=CCC5=CC3)cc1.

What is the InChIKey of N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine?

The InChIKey is SNRATVIPKRZIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N2/c1-49-9-37-63(38-10-49)75(69-47-35-61-31-29-57-5-3-7-59-33-45-67(69)73(61)71(57)59)65-41-21-53(22-42-65)15-13-51-17-25-55(26-18-51)56-27-19-52(20-28-56)14-16-54-23-43-66(44-24-54)76(64-39-11-50(2)12-40-64)70-48-36-62-32-30-58-6-4-8-60-34-46-68(70)74(62)72(58)60/h3-5,7-31,33-48H,6,32H2,1-2H3.

What are the key properties of N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine?

N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine has a molecular weight of 971.26 g/mol, XLogP of 20.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine is sourced from PubChem (CID 89375249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).