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

C45H27N3S — CID 58480026

IUPAC2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ccccc23)cc1
InChIInChI=1S/C45H27N3S/c1-2-12-28(13-3-1)41-33-15-4-6-17-35(33)42(36-18-7-5-16-34(36)41)31-24-30(25-32(26-31)45-48-39-20-8-9-21-40(39)49-45)38-27-29-14-10-22-46-43(29)44-37(38)19-11-23-47-44/h1-27H
InChIKeyJPYNOYDXXWBVGO-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

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

2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole (PubChem CID 58480026) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
PubChem CID58480026
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ccccc23)cc1
InChIInChI=1S/C45H27N3S/c1-2-12-28(13-3-1)41-33-15-4-6-17-35(33)42(36-18-7-5-16-34(36)41)31-24-30(25-32(26-31)45-48-39-20-8-9-21-40(39)49-45)38-27-29-14-10-22-46-43(29)44-37(38)19-11-23-47-44/h1-27H
InChIKeyJPYNOYDXXWBVGO-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466323
2-[6-(1,10-phenanthrolin-4-yl)-4-quinolin-4-yl-2-pyridinyl]-1,3-benzothiazole
CID 59439664
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445845
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
22-[3-[10-(1,10-phenanthrolin-5-yl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 135198932
6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148780354
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
CID 142722326

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole (CID 58480026) is 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2c3ccccc3c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole?
The InChIKey is JPYNOYDXXWBVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-12-28(13-3-1)41-33-15-4-6-17-35(33)42(36-18-7-5-16-34(36)41)31-24-30(25-32(26-31)45-48-39-20-8-9-21-40(39)49-45)38-27-29-14-10-22-46-43(29)44-37(38)19-11-23-47-44/h1-27H.
What are the key properties of 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole?
2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58480026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).