8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine

C38H23N3S — CID 126500698

IUPAC8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
SMILESc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3cccc4c3sc3ncccc34)cc2)cc1
InChIInChI=1S/C38H23N3S/c1-2-10-25(11-3-1)37-40-34-30-14-6-4-12-28(30)29-13-5-7-15-31(29)35(34)41(37)26-21-19-24(20-22-26)27-16-8-17-32-33-18-9-23-39-38(33)42-36(27)32/h1-23H
InChIKeyCEFRRSOGBYSJDS-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.43
Rot. Bonds3

About 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine

8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 126500698) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID126500698
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
SMILESc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3cccc4c3sc3ncccc34)cc2)cc1
InChIInChI=1S/C38H23N3S/c1-2-10-25(11-3-1)37-40-34-30-14-6-4-12-28(30)29-13-5-7-15-31(29)35(34)41(37)26-21-19-24(20-22-26)27-16-8-17-32-33-18-9-23-39-38(33)42-36(27)32/h1-23H
InChIKeyCEFRRSOGBYSJDS-UHFFFAOYSA-N
XLogP10.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 510.43
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

2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
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
2-phenyl-3-[3-(9-phenylpyrido[2,3-b]indol-6-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500750
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole
CID 126500694
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
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187
11-phenyl-12-[3-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500778
N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
CID 121295292
6-[3-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 126500748

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine (CID 126500698) is 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine is c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3cccc4c3sc3ncccc34)cc2)cc1.
What is the InChIKey of 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is CEFRRSOGBYSJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-10-25(11-3-1)37-40-34-30-14-6-4-12-28(30)29-13-5-7-15-31(29)35(34)41(37)26-21-19-24(20-22-26)27-16-8-17-32-33-18-9-23-39-38(33)42-36(27)32/h1-23H.
What are the key properties of 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 553.69 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 126500698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).