6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C70H56N2O2 — CID 164935342

About 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 164935342) has the molecular formula C70H56N2O2 and a molecular weight of 957.23 g/mol. Its IUPAC name is 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 164935342
• Molecular Formula: C70H56N2O2
• Molecular Weight: 957.23 g/mol
• Exact Mass: 956.43
• IUPAC Name: 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2cccc(-c3ccccc3)c2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4cccc5c4oc4ccccc45)C4C=CC=C(C5=CC=CCC5)C4)c4ccc1c2c34
• InChI: InChI=1S/C70H56N2O2/c1-43(2)59-41-63(71(49-25-15-23-47(39-49)45-19-7-5-8-20-45)61-31-17-29-55-51-27-11-13-33-65(51)73-69(55)61)57-38-36-54-60(44(3)4)42-64(58-37-35-53(59)67(57)68(54)58)72(50-26-16-24-48(40-50)46-21-9-6-10-22-46)62-32-18-30-56-52-28-12-14-34-66(52)74-70(56)62/h5-9,11-21,23-39,41-44,50H,10,22,40H2,1-4H3
• InChIKey: FFVPOCDANZJDMQ-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.23
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 164935342) is 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2cccc(-c3ccccc3)c2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4cccc5c4oc4ccccc45)C4C=CC=C(C5=CC=CCC5)C4)c4ccc1c2c34.

What is the InChIKey of 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is FFVPOCDANZJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56N2O2/c1-43(2)59-41-63(71(49-25-15-23-47(39-49)45-19-7-5-8-20-45)61-31-17-29-55-51-27-11-13-33-65(51)73-69(55)61)57-38-36-54-60(44(3)4)42-64(58-37-35-53(59)67(57)68(54)58)72(50-26-16-24-48(40-50)46-21-9-6-10-22-46)62-32-18-30-56-52-28-12-14-34-66(52)74-70(56)62/h5-9,11-21,23-39,41-44,50H,10,22,40H2,1-4H3.

What are the key properties of 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 957.23 g/mol, XLogP of 20.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-1-N,6-N-di(dibenzofuran-4-yl)-1-N-(3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 164935342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).