3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole

C56H40N4 — CID 139176008

IUPAC3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
SMILESCc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1.Cc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/2C28H20N2/c2*1-19-15-17-21(18-16-19)30-27-25-14-8-6-12-23(25)22-11-5-7-13-24(22)26(27)29-28(30)20-9-3-2-4-10-20/h2*2-18H,1H3
InChIKeyCYWNONAXWJOORE-UHFFFAOYSA-N
MW768.96 g/mol
LogP14.61
Rot. Bonds4

About 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole

3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole (PubChem CID 139176008) has the molecular formula C56H40N4 and a molecular weight of 768.96 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
PubChem CID139176008
Molecular FormulaC56H40N4
Molecular Weight768.96 g/mol
Exact Mass768.33
IUPAC Name3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
SMILESCc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1.Cc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/2C28H20N2/c2*1-19-15-17-21(18-16-19)30-27-25-14-8-6-12-23(25)22-11-5-7-13-24(22)26(27)29-28(30)20-9-3-2-4-10-20/h2*2-18H,1H3
InChIKeyCYWNONAXWJOORE-UHFFFAOYSA-N
XLogP14.61
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269074
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
CID 177392867
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187
2-[3,5-bis(4,6-diphenyl-2-pyridinyl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 89279828
11-phenyl-12-[3-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500778
3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 88598678
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792
2-(4-tert-butylphenyl)-3-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]imidazole
CID 139202448
5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
CID 163775550

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole (CID 139176008) is 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole is Cc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1.Cc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole?
The InChIKey is CYWNONAXWJOORE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H20N2/c2*1-19-15-17-21(18-16-19)30-27-25-14-8-6-12-23(25)22-11-5-7-13-24(22)26(27)29-28(30)20-9-3-2-4-10-20/h2*2-18H,1H3.
What are the key properties of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole?
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole has a molecular weight of 768.96 g/mol, XLogP of 14.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 139176008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).