2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole

C36H22N2S — CID 122665649

IUPAC2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc3ccccc3c12
InChIInChI=1S/C36H22N2S/c1-2-8-28-25(7-1)21-22-30-34(28)29-9-3-4-10-31(29)37-35(30)26-17-13-23(14-18-26)24-15-19-27(20-16-24)36-38-32-11-5-6-12-33(32)39-36/h1-22H
InChIKeyGGZMBSXFPRRTBY-UHFFFAOYSA-N
MW514.65 g/mol
LogP10.15
Rot. Bonds3

About 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole

2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 122665649) has the molecular formula C36H22N2S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole
PubChem CID122665649
Molecular FormulaC36H22N2S
Molecular Weight514.65 g/mol
Exact Mass514.15
IUPAC Name2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc3ccccc3c12
InChIInChI=1S/C36H22N2S/c1-2-8-28-25(7-1)21-22-30-34(28)29-9-3-4-10-31(29)37-35(30)26-17-13-23(14-18-26)24-15-19-27(20-16-24)36-38-32-11-5-6-12-33(32)39-36/h1-22H
InChIKeyGGZMBSXFPRRTBY-UHFFFAOYSA-N
XLogP10.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole
CID 148524117
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
2-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163592930
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163686258
14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123988
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole (CID 122665649) is 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole is c1ccc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc3ccccc3c12.
What is the InChIKey of 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is GGZMBSXFPRRTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2S/c1-2-8-28-25(7-1)21-22-30-34(28)29-9-3-4-10-31(29)37-35(30)26-17-13-23(14-18-26)24-15-19-27(20-16-24)36-38-32-11-5-6-12-33(32)39-36/h1-22H.
What are the key properties of 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole?
2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 514.65 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 122665649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).