3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline

C49H30N4S — CID 146498567

IUPAC3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5sc43)n2)cc1
InChIInChI=1S/C49H30N4S/c1-3-13-31(14-4-1)40-30-41(32-23-26-35(27-24-32)53-43-20-10-7-17-36(43)37-18-8-11-21-44(37)53)52-49(51-40)34-25-28-38-42(29-34)50-47(33-15-5-2-6-16-33)46-39-19-9-12-22-45(39)54-48(38)46/h1-30H
InChIKeyGYRGDHKRKQWPQL-UHFFFAOYSA-N
MW706.87 g/mol
LogP13.16
Rot. Bonds5

About 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline

3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 146498567) has the molecular formula C49H30N4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
PubChem CID146498567
Molecular FormulaC49H30N4S
Molecular Weight706.87 g/mol
Exact Mass706.22
IUPAC Name3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5sc43)n2)cc1
InChIInChI=1S/C49H30N4S/c1-3-13-31(14-4-1)40-30-41(32-23-26-35(27-24-32)53-43-20-10-7-17-36(43)37-18-8-11-21-44(37)53)52-49(51-40)34-25-28-38-42(29-34)50-47(33-15-5-2-6-16-33)46-39-19-9-12-22-45(39)54-48(38)46/h1-30H
InChIKeyGYRGDHKRKQWPQL-UHFFFAOYSA-N
XLogP13.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 155018348
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163421871
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene
CID 163441804
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
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
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
7-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;7-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;2,3,4-triphenyl-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thieno[3,2-c]quinoline
CID 165100373

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline (CID 146498567) is 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5sc43)n2)cc1.
What is the InChIKey of 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is GYRGDHKRKQWPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S/c1-3-13-31(14-4-1)40-30-41(32-23-26-35(27-24-32)53-43-20-10-7-17-36(43)37-18-8-11-21-44(37)53)52-49(51-40)34-25-28-38-42(29-34)50-47(33-15-5-2-6-16-33)46-39-19-9-12-22-45(39)54-48(38)46/h1-30H.
What are the key properties of 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 706.87 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 146498567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).