2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol

C72H60N2O2 — CID 144918630

About 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol

2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol (PubChem CID 144918630) has the molecular formula C72H60N2O2 and a molecular weight of 985.28 g/mol. Its IUPAC name is 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
• PubChem CID: 144918630
• Molecular Formula: C72H60N2O2
• Molecular Weight: 985.28 g/mol
• Exact Mass: 984.47
• IUPAC Name: 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
• SMILES: CCC1=C(c2cccc3c2oc2c(N(c4ccc(C)c(C)c4)c4ccc5ccc6c(N(c7ccc(C)c(C)c7)c7cccc(-c8cccc(-c9ccccc9CC)c8)c7O)ccc7ccc4c5c76)cccc23)C=CCC1
• InChI: InChI=1S/C72H60N2O2/c1-7-48-17-9-11-21-56(48)52-19-13-20-53(43-52)58-23-15-27-66(70(58)75)73(54-35-29-44(3)46(5)41-54)64-39-33-50-32-38-63-65(40-34-51-31-37-62(64)68(50)69(51)63)74(55-36-30-45(4)47(6)42-55)67-28-16-26-61-60-25-14-24-59(71(60)76-72(61)67)57-22-12-10-18-49(57)8-2/h9,11-17,19-43,75H,7-8,10,18H2,1-6H3
• InChIKey: NTUQHNLQOPWWLU-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.28
LogP ≤ 5	20.77
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-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol (CID 144918630) is 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol.

What is the SMILES notation for 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?

The canonical SMILES for 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol is CCC1=C(c2cccc3c2oc2c(N(c4ccc(C)c(C)c4)c4ccc5ccc6c(N(c7ccc(C)c(C)c7)c7cccc(-c8cccc(-c9ccccc9CC)c8)c7O)ccc7ccc4c5c76)cccc23)C=CCC1.

What is the InChIKey of 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?

The InChIKey is NTUQHNLQOPWWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2O2/c1-7-48-17-9-11-21-56(48)52-19-13-20-53(43-52)58-23-15-27-66(70(58)75)73(54-35-29-44(3)46(5)41-54)64-39-33-50-32-38-63-65(40-34-51-31-37-62(64)68(50)69(51)63)74(55-36-30-45(4)47(6)42-55)67-28-16-26-61-60-25-14-24-59(71(60)76-72(61)67)57-22-12-10-18-49(57)8-2/h9,11-17,19-43,75H,7-8,10,18H2,1-6H3.

What are the key properties of 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?

2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol has a molecular weight of 985.28 g/mol, XLogP of 20.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(N-[6-(2-ethylcyclohexa-1,5-dien-1-yl)dibenzofuran-4-yl]-3,4-dimethylanilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol is sourced from PubChem (CID 144918630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).