4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole

C34H22N4S — CID 177392867

IUPAC4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
SMILESCc1ccc(-n2c(-c3ccc(-c4ccccc4)c4nsnc34)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C34H22N4S/c1-21-15-17-23(18-16-21)38-33-28-14-8-6-12-26(28)25-11-5-7-13-27(25)32(33)35-34(38)29-20-19-24(22-9-3-2-4-10-22)30-31(29)37-39-36-30/h2-20H,1H3
InChIKeyPSCRELAMHUEQLO-UHFFFAOYSA-N
MW518.65 g/mol
LogP8.98
Rot. Bonds3

About 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole

4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole (PubChem CID 177392867) has the molecular formula C34H22N4S and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
PubChem CID177392867
Molecular FormulaC34H22N4S
Molecular Weight518.65 g/mol
Exact Mass518.16
IUPAC Name4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
SMILESCc1ccc(-n2c(-c3ccc(-c4ccccc4)c4nsnc34)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C34H22N4S/c1-21-15-17-23(18-16-21)38-33-28-14-8-6-12-26(28)25-11-5-7-13-27(25)32(33)35-34(38)29-20-19-24(22-9-3-2-4-10-22)30-31(29)37-39-36-30/h2-20H,1H3
InChIKeyPSCRELAMHUEQLO-UHFFFAOYSA-N
XLogP8.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 122210026
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
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 126500698
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
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
7-(4-benzo[b]carbazol-5-ylphenyl)-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135962

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole (CID 177392867) is 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole is Cc1ccc(-n2c(-c3ccc(-c4ccccc4)c4nsnc34)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole?
The InChIKey is PSCRELAMHUEQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4S/c1-21-15-17-23(18-16-21)38-33-28-14-8-6-12-26(28)25-11-5-7-13-27(25)32(33)35-34(38)29-20-19-24(22-9-3-2-4-10-22)30-31(29)37-39-36-30/h2-20H,1H3.
What are the key properties of 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole?
4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole has a molecular weight of 518.65 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 177392867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).