2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole

C33H19N5S — CID 59439664

IUPAC2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole
SMILESc1cnc2c(c1)ccc1c(-c3cc(-c4ccnc5ccccc45)cc(-c4nc5ccccc5s4)n3)ccnc12
InChIInChI=1S/C33H19N5S/c1-2-8-26-23(7-1)22(13-16-34-26)21-18-28(37-29(19-21)33-38-27-9-3-4-10-30(27)39-33)24-14-17-36-32-25(24)12-11-20-6-5-15-35-31(20)32/h1-19H
InChIKeyOIOOWGUJOHYAIV-UHFFFAOYSA-N
MW517.62 g/mol
LogP8.34
Rot. Bonds3

About 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole

2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole (PubChem CID 59439664) has the molecular formula C33H19N5S and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole
PubChem CID59439664
Molecular FormulaC33H19N5S
Molecular Weight517.62 g/mol
Exact Mass517.14
IUPAC Name2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole
SMILESc1cnc2c(c1)ccc1c(-c3cc(-c4ccnc5ccccc45)cc(-c4nc5ccccc5s4)n3)ccnc12
InChIInChI=1S/C33H19N5S/c1-2-8-26-23(7-1)22(13-16-34-26)21-18-28(37-29(19-21)33-38-27-9-3-4-10-30(27)39-33)24-14-17-36-32-25(24)12-11-20-6-5-15-35-31(20)32/h1-19H
InChIKeyOIOOWGUJOHYAIV-UHFFFAOYSA-N
XLogP8.34
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
CID 58480026
2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 164780760
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-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 146231318
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559203
4-naphthalen-2-ylquinoline
CID 14173372
4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,10-phenanthroline;4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 160846068
2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole
CID 171459783
4-[4-(2,6-dinaphthalen-2-yl-4-pyridinyl)phenyl]quinoline
CID 122427626
14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-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 146231315
2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline
CID 163663033
5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
CID 137472822

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole (CID 59439664) is 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole is c1cnc2c(c1)ccc1c(-c3cc(-c4ccnc5ccccc45)cc(-c4nc5ccccc5s4)n3)ccnc12.
What is the InChIKey of 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole?
The InChIKey is OIOOWGUJOHYAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N5S/c1-2-8-26-23(7-1)22(13-16-34-26)21-18-28(37-29(19-21)33-38-27-9-3-4-10-30(27)39-33)24-14-17-36-32-25(24)12-11-20-6-5-15-35-31(20)32/h1-19H.
What are the key properties of 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole?
2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole has a molecular weight of 517.62 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 59439664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).