2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole

C37H22N4S — CID 58480008

IUPAC2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
SMILESc1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccccc43)c1)c1cccnc12
InChIInChI=1S/C37H22N4S/c1-4-14-32-27(10-1)28-11-2-5-15-33(28)41(32)26-20-24(19-25(21-26)37-40-31-13-3-6-16-34(31)42-37)30-22-23-9-7-17-38-35(23)36-29(30)12-8-18-39-36/h1-22H
InChIKeyPQDJUGKHIXBXIR-UHFFFAOYSA-N
MW554.68 g/mol
LogP9.82
Rot. Bonds3

About 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole

2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 58480008) has the molecular formula C37H22N4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
PubChem CID58480008
Molecular FormulaC37H22N4S
Molecular Weight554.68 g/mol
Exact Mass554.16
IUPAC Name2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
SMILESc1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccccc43)c1)c1cccnc12
InChIInChI=1S/C37H22N4S/c1-4-14-32-27(10-1)28-11-2-5-15-33(28)41(32)26-20-24(19-25(21-26)37-40-31-13-3-6-16-34(31)42-37)30-22-23-9-7-17-38-35(23)36-29(30)12-8-18-39-36/h1-22H
InChIKeyPQDJUGKHIXBXIR-UHFFFAOYSA-N
XLogP9.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 59.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole (CID 58480008) is 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole is c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccccc43)c1)c1cccnc12.
What is the InChIKey of 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is PQDJUGKHIXBXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4S/c1-4-14-32-27(10-1)28-11-2-5-15-33(28)41(32)26-20-24(19-25(21-26)37-40-31-13-3-6-16-34(31)42-37)30-22-23-9-7-17-38-35(23)36-29(30)12-8-18-39-36/h1-22H.
What are the key properties of 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 554.68 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58480008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).