2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C34H19ClN2S — CID 130210819

IUPAC2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c2c(n1)sc1ccccc12
InChIInChI=1S/C34H19ClN2S/c35-34-36-32(31-28-14-5-6-15-30(28)38-33(31)37-34)22-9-7-8-20(18-22)21-16-17-27-25-12-2-1-10-23(25)24-11-3-4-13-26(24)29(27)19-21/h1-19H
InChIKeyJFZRKHJNRXUDQX-UHFFFAOYSA-N
MW523.06 g/mol
LogP10.29
Rot. Bonds2

About 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130210819) has the molecular formula C34H19ClN2S and a molecular weight of 523.06 g/mol. Its IUPAC name is 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID130210819
Molecular FormulaC34H19ClN2S
Molecular Weight523.06 g/mol
Exact Mass522.10
IUPAC Name2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c2c(n1)sc1ccccc12
InChIInChI=1S/C34H19ClN2S/c35-34-36-32(31-28-14-5-6-15-30(28)38-33(31)37-34)22-9-7-8-20(18-22)21-16-17-27-25-12-2-1-10-23(25)24-11-3-4-13-26(24)29(27)19-21/h1-19H
InChIKeyJFZRKHJNRXUDQX-UHFFFAOYSA-N
XLogP10.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 510.29
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-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 118551559
5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 155018795
2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 118551561
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210726
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489969
24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 130222700
2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 158632186
CID 160658210
CID 160658210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 130210819) is 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c2c(n1)sc1ccccc12.
What is the InChIKey of 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JFZRKHJNRXUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19ClN2S/c35-34-36-32(31-28-14-5-6-15-30(28)38-33(31)37-34)22-9-7-8-20(18-22)21-16-17-27-25-12-2-1-10-23(25)24-11-3-4-13-26(24)29(27)19-21/h1-19H.
What are the key properties of 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 523.06 g/mol, XLogP of 10.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130210819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).