2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol

C39H26N2O — CID 156580206

IUPAC2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol
SMILESOc1ccccc1-c1nc2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1-c1ccccc1
InChIInChI=1S/C39H26N2O/c42-36-19-11-10-18-33(36)39-40-37-31-22-20-28(26-12-4-1-5-13-26)24-34(31)35-25-29(27-14-6-2-7-15-27)21-23-32(35)38(37)41(39)30-16-8-3-9-17-30/h1-25,42H
InChIKeySLQUVQRHSNBILQ-UHFFFAOYSA-N
MW538.65 g/mol
LogP10.04
Rot. Bonds4

About 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol

2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol (PubChem CID 156580206) has the molecular formula C39H26N2O and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol
PubChem CID156580206
Molecular FormulaC39H26N2O
Molecular Weight538.65 g/mol
Exact Mass538.20
IUPAC Name2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol
SMILESOc1ccccc1-c1nc2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1-c1ccccc1
InChIInChI=1S/C39H26N2O/c42-36-19-11-10-18-33(36)39-40-37-31-22-20-28(26-12-4-1-5-13-26)24-34(31)35-25-29(27-14-6-2-7-15-27)21-23-32(35)38(37)41(39)30-16-8-3-9-17-30/h1-25,42H
InChIKeySLQUVQRHSNBILQ-UHFFFAOYSA-N
XLogP10.04
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol?
The IUPAC name of 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol (CID 156580206) is 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol.
What is the SMILES notation for 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol?
The canonical SMILES for 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol is Oc1ccccc1-c1nc2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1-c1ccccc1.
What is the InChIKey of 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol?
The InChIKey is SLQUVQRHSNBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O/c42-36-19-11-10-18-33(36)39-40-37-31-22-20-28(26-12-4-1-5-13-26)24-34(31)35-25-29(27-14-6-2-7-15-27)21-23-32(35)38(37)41(39)30-16-8-3-9-17-30/h1-25,42H.
What are the key properties of 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol?
2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol has a molecular weight of 538.65 g/mol, XLogP of 10.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6,9-triphenylphenanthro[9,10-d]imidazol-2-yl)phenol is sourced from PubChem (CID 156580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).