1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C82H62N2O2 — CID 88564464

About 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 88564464) has the molecular formula C82H62N2O2 and a molecular weight of 1107.41 g/mol. Its IUPAC name is 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 88564464
• Molecular Formula: C82H62N2O2
• Molecular Weight: 1107.41 g/mol
• Exact Mass: 1106.48
• IUPAC Name: 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: C=C/C=C\c1coc2c(N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cc(C(C)C)c4ccc5c(N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6cccc7c6oc6ccccc67)cc(C(C)C)c6ccc3c4c65)cccc12
• InChI: InChI=1S/C82H62N2O2/c1-6-7-24-58-51-85-81-65(58)34-22-36-74(81)83(63-45-59(54-25-12-8-13-26-54)43-60(46-63)55-27-14-9-15-28-55)76-49-72(52(2)3)67-40-42-71-77(50-73(53(4)5)68-39-41-70(76)79(67)80(68)71)84(75-37-23-35-69-66-33-20-21-38-78(66)86-82(69)75)64-47-61(56-29-16-10-17-30-56)44-62(48-64)57-31-18-11-19-32-57/h6-53H,1H2,2-5H3/b24-7-
• InChIKey: JFEQEAFMMOORQV-VAPIAZESSA-N
• XLogP: 24.28
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.41
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 88564464) is 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is C=C/C=C\c1coc2c(N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cc(C(C)C)c4ccc5c(N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6cccc7c6oc6ccccc67)cc(C(C)C)c6ccc3c4c65)cccc12.

What is the InChIKey of 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is JFEQEAFMMOORQV-VAPIAZESSA-N. The full InChI is InChI=1S/C82H62N2O2/c1-6-7-24-58-51-85-81-65(58)34-22-36-74(81)83(63-45-59(54-25-12-8-13-26-54)43-60(46-63)55-27-14-9-15-28-55)76-49-72(52(2)3)67-40-42-71-77(50-73(53(4)5)68-39-41-70(76)79(67)80(68)71)84(75-37-23-35-69-66-33-20-21-38-78(66)86-82(69)75)64-47-61(56-29-16-10-17-30-56)44-62(48-64)57-31-18-11-19-32-57/h6-53H,1H2,2-5H3/b24-7-.

What are the key properties of 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1107.41 g/mol, XLogP of 24.28, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-7-yl]-6-N-dibenzofuran-4-yl-1-N,6-N-bis(3,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 88564464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).