10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline

C49H30N4S — CID 155018348

IUPAC10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4sc5c(-c6ccccc6)nc6ccccc6c5c4c3)n2)cc1
InChIInChI=1S/C49H30N4S/c1-3-13-31(14-4-1)41-30-42(32-23-26-35(27-24-32)53-43-21-11-8-17-36(43)37-18-9-12-22-44(37)53)52-49(51-41)34-25-28-45-39(29-34)46-38-19-7-10-20-40(38)50-47(48(46)54-45)33-15-5-2-6-16-33/h1-30H
InChIKeyMKBXZVVVIWJRGG-UHFFFAOYSA-N
MW706.87 g/mol
LogP13.16
Rot. Bonds5

About 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline

10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 155018348) has the molecular formula C49H30N4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
PubChem CID155018348
Molecular FormulaC49H30N4S
Molecular Weight706.87 g/mol
Exact Mass706.22
IUPAC Name10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4sc5c(-c6ccccc6)nc6ccccc6c5c4c3)n2)cc1
InChIInChI=1S/C49H30N4S/c1-3-13-31(14-4-1)41-30-42(32-23-26-35(27-24-32)53-43-21-11-8-17-36(43)37-18-9-12-22-44(37)53)52-49(51-41)34-25-28-45-39(29-34)46-38-19-7-10-20-40(38)50-47(48(46)54-45)33-15-5-2-6-16-33/h1-30H
InChIKeyMKBXZVVVIWJRGG-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-phenyl-1,3,5-triazin-2-yl]-6-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline;10-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 163536774
3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 146498567
6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163432035
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
6-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline
CID 163561168
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129085986
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159273511
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl]carbazole
CID 162781391
11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703478

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (CID 155018348) is 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4sc5c(-c6ccccc6)nc6ccccc6c5c4c3)n2)cc1.
What is the InChIKey of 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is MKBXZVVVIWJRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S/c1-3-13-31(14-4-1)41-30-42(32-23-26-35(27-24-32)53-43-21-11-8-17-36(43)37-18-9-12-22-44(37)53)52-49(51-41)34-25-28-45-39(29-34)46-38-19-7-10-20-40(38)50-47(48(46)54-45)33-15-5-2-6-16-33/h1-30H.
What are the key properties of 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-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 10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 155018348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).