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

C43H27N3S — CID 129085889

IUPAC6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)cc3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-12-29(13-4-1)37-27-38(30-14-5-2-6-15-30)46-43(45-37)31-24-22-28(23-25-31)32-16-11-17-33(26-32)41-40-35-19-8-10-21-39(35)47-42(40)34-18-7-9-20-36(34)44-41/h1-27H
InChIKeyNIQADDHYMIIFRW-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.73
Rot. Bonds5

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

6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 129085889) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID129085889
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)cc3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-12-29(13-4-1)37-27-38(30-14-5-2-6-15-30)46-43(45-37)31-24-22-28(23-25-31)32-16-11-17-33(26-32)41-40-35-19-8-10-21-39(35)47-42(40)34-18-7-9-20-36(34)44-41/h1-27H
InChIKeyNIQADDHYMIIFRW-UHFFFAOYSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.73
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
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-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 162703490
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-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 129123822
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592
14-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]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 129123496
14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 129123475
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 147338395

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 129085889) is 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)cc3)n2)cc1.
What is the InChIKey of 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is NIQADDHYMIIFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c1-3-12-29(13-4-1)37-27-38(30-14-5-2-6-15-30)46-43(45-37)31-24-22-28(23-25-31)32-16-11-17-33(26-32)41-40-35-19-8-10-21-39(35)47-42(40)34-18-7-9-20-36(34)44-41/h1-27H.
What are the key properties of 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 617.78 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 129085889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).