2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol

C71H58N2O2 — CID 144918849

About 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol

2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol (PubChem CID 144918849) has the molecular formula C71H58N2O2 and a molecular weight of 971.26 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol.

Molecular Properties

• Compound Name: 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol
• PubChem CID: 144918849
• Molecular Formula: C71H58N2O2
• Molecular Weight: 971.26 g/mol
• Exact Mass: 970.45
• IUPAC Name: 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol
• SMILES: Cc1ccccc1C1C=C(c2cccc(N(c3cccc(C(C)C)c3)c3ccc4ccc5c(N(c6cccc(C(C)C)c6)c6cccc7c6oc6c(-c8ccccc8)cccc67)ccc6ccc3c4c65)c2O)C=CC1
• InChI: InChI=1S/C71H58N2O2/c1-44(2)50-20-12-24-54(42-50)72(65-31-15-27-57(69(65)74)53-23-11-22-52(41-53)56-26-10-9-17-46(56)5)63-39-35-48-34-38-62-64(40-36-49-33-37-61(63)67(48)68(49)62)73(55-25-13-21-51(43-55)45(3)4)66-32-16-30-60-59-29-14-28-58(70(59)75-71(60)66)47-18-7-6-8-19-47/h6-21,23-45,52,74H,22H2,1-5H3
• InChIKey: SADWRMWEIQWQHC-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.26
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	1
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 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol?

The IUPAC name of 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol (CID 144918849) is 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol.

What is the SMILES notation for 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol?

The canonical SMILES for 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol is Cc1ccccc1C1C=C(c2cccc(N(c3cccc(C(C)C)c3)c3ccc4ccc5c(N(c6cccc(C(C)C)c6)c6cccc7c6oc6c(-c8ccccc8)cccc67)ccc6ccc3c4c65)c2O)C=CC1.

What is the InChIKey of 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol?

The InChIKey is SADWRMWEIQWQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H58N2O2/c1-44(2)50-20-12-24-54(42-50)72(65-31-15-27-57(69(65)74)53-23-11-22-52(41-53)56-26-10-9-17-46(56)5)63-39-35-48-34-38-62-64(40-36-49-33-37-61(63)67(48)68(49)62)73(55-25-13-21-51(43-55)45(3)4)66-32-16-30-60-59-29-14-28-58(70(59)75-71(60)66)47-18-7-6-8-19-47/h6-21,23-45,52,74H,22H2,1-5H3.

What are the key properties of 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol?

2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol has a molecular weight of 971.26 g/mol, XLogP of 20.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(N-[6-(N-(6-phenyldibenzofuran-4-yl)-3-propan-2-ylanilino)pyren-1-yl]-3-propan-2-ylanilino)phenol is sourced from PubChem (CID 144918849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).