2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C50H31N5S — CID 162781009

IUPAC2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc3-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C50H31N5S/c1-4-16-32(17-5-1)40-31-41(33-18-6-2-7-19-33)52-50(51-40)39-30-35(28-29-44(39)55-42-25-13-10-22-36(42)37-23-11-14-26-43(37)55)49-53-46(34-20-8-3-9-21-34)48-47(54-49)38-24-12-15-27-45(38)56-48/h1-31H
InChIKeyWBLQWIWFZAOPJD-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.07
Rot. Bonds6

About 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 162781009) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID162781009
Molecular FormulaC50H31N5S
Molecular Weight733.90 g/mol
Exact Mass733.23
IUPAC Name2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc3-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C50H31N5S/c1-4-16-32(17-5-1)40-31-41(33-18-6-2-7-19-33)52-50(51-40)39-30-35(28-29-44(39)55-42-25-13-10-22-36(42)37-23-11-14-26-43(37)55)49-53-46(34-20-8-3-9-21-34)48-47(54-49)38-24-12-15-27-45(38)56-48/h1-31H
InChIKeyWBLQWIWFZAOPJD-UHFFFAOYSA-N
XLogP13.07
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118530433
2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
CID 165046835
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978829
2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628625
2-(3-carbazol-9-yldibenzothiophen-4-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118530436
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 140903068
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 149371040
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 162781009) is 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc3-n3c4ccccc4c4ccccc43)n2)cc1.
What is the InChIKey of 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WBLQWIWFZAOPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-4-16-32(17-5-1)40-31-41(33-18-6-2-7-19-33)52-50(51-40)39-30-35(28-29-44(39)55-42-25-13-10-22-36(42)37-23-11-14-26-43(37)55)49-53-46(34-20-8-3-9-21-34)48-47(54-49)38-24-12-15-27-45(38)56-48/h1-31H.
What are the key properties of 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 733.90 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 162781009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).