2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C46H28N2S — CID 142347641

IUPAC2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H28N2S/c1-4-16-29(17-5-1)37-28-38(46-47-43(31-20-8-3-9-21-31)45-44(48-46)36-26-14-15-27-39(36)49-45)40(30-18-6-2-7-19-30)42-35-25-13-11-23-33(35)32-22-10-12-24-34(32)41(37)42/h1-28H
InChIKeyPRFVJYCTYGMURG-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142347641) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142347641
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H28N2S/c1-4-16-29(17-5-1)37-28-38(46-47-43(31-20-8-3-9-21-31)45-44(48-46)36-26-14-15-27-39(36)49-45)40(30-18-6-2-7-19-30)42-35-25-13-11-23-33(35)32-22-10-12-24-34(32)41(37)42/h1-28H
InChIKeyPRFVJYCTYGMURG-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
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-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177079114
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 171051220
2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164707897
4-phenyl-2-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 171051388
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142347641) is 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PRFVJYCTYGMURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-4-16-29(17-5-1)37-28-38(46-47-43(31-20-8-3-9-21-31)45-44(48-46)36-26-14-15-27-39(36)49-45)40(30-18-6-2-7-19-30)42-35-25-13-11-23-33(35)32-22-10-12-24-34(32)41(37)42/h1-28H.
What are the key properties of 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142347641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).