2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C35H20ClN3S — CID 130210775

IUPAC2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)c2sc3ccccc3c2n1
InChIInChI=1S/C35H20ClN3S/c36-35-38-32(34-33(39-35)29-13-5-6-14-31(29)40-34)25-17-23(22-9-7-15-37-20-22)16-24(18-25)30-19-21-8-1-2-10-26(21)27-11-3-4-12-28(27)30/h1-20H
InChIKeyADFKCONQESAWFF-UHFFFAOYSA-N
MW550.09 g/mol
LogP10.20
Rot. Bonds3

About 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130210775) has the molecular formula C35H20ClN3S and a molecular weight of 550.09 g/mol. Its IUPAC name is 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130210775
Molecular FormulaC35H20ClN3S
Molecular Weight550.09 g/mol
Exact Mass549.11
IUPAC Name2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)c2sc3ccccc3c2n1
InChIInChI=1S/C35H20ClN3S/c36-35-38-32(34-33(39-35)29-13-5-6-14-31(29)40-34)25-17-23(22-9-7-15-37-20-22)16-24(18-25)30-19-21-8-1-2-10-26(21)27-11-3-4-12-28(27)30/h1-20H
InChIKeyADFKCONQESAWFF-UHFFFAOYSA-N
XLogP10.20
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.09
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158309179
4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130210556
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
3-[3-[3-phenanthren-9-yl-5-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine;3-[3-[3-phenanthren-9-yl-5-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-4-ylpyridine;5-[5-[3-[3-phenanthren-9-yl-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]phenyl]phenyl]-3-pyridinyl]pyrimidine
CID 164991562
2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 118544011
5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 155116803
4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 134316406
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 122490049
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 130210775) is 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)c2sc3ccccc3c2n1.
What is the InChIKey of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ADFKCONQESAWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20ClN3S/c36-35-38-32(34-33(39-35)29-13-5-6-14-31(29)40-34)25-17-23(22-9-7-15-37-20-22)16-24(18-25)30-19-21-8-1-2-10-26(21)27-11-3-4-12-28(27)30/h1-20H.
What are the key properties of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 550.09 g/mol, XLogP of 10.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130210775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).