6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

C37H23N3S — CID 129087636

IUPAC6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C37H23N3S/c1-3-11-24(12-4-1)31-23-32(25-13-5-2-6-14-25)40-37(39-31)27-21-19-26(20-22-27)35-36-34(28-15-7-9-17-30(28)38-35)29-16-8-10-18-33(29)41-36/h1-23H
InChIKeyUBJBFTSDGLXJAO-UHFFFAOYSA-N
MW541.68 g/mol
LogP10.06
Rot. Bonds4

About 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 129087636) has the molecular formula C37H23N3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID129087636
Molecular FormulaC37H23N3S
Molecular Weight541.68 g/mol
Exact Mass541.16
IUPAC Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C37H23N3S/c1-3-11-24(12-4-1)31-23-32(25-13-5-2-6-14-25)40-37(39-31)27-21-19-26(20-22-27)35-36-34(28-15-7-9-17-30(28)38-35)29-16-8-10-18-33(29)41-36/h1-23H
InChIKeyUBJBFTSDGLXJAO-UHFFFAOYSA-N
XLogP10.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]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 129123355
6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129085986
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
6-[4-(4-diphenylphosphorylphenyl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159989532
11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513367
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 157406468
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 158226207
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 157492373
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
11-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513549

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 129087636) is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4sc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is UBJBFTSDGLXJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3S/c1-3-11-24(12-4-1)31-23-32(25-13-5-2-6-14-25)40-37(39-31)27-21-19-26(20-22-27)35-36-34(28-15-7-9-17-30(28)38-35)29-16-8-10-18-33(29)41-36/h1-23H.
What are the key properties of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 541.68 g/mol, XLogP of 10.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 129087636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).