11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

C56H35N5S — CID 149371040

IUPAC11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H35N5S/c1-5-17-36(18-6-1)46-35-49(58-55(57-46)39-23-11-4-12-24-39)40-29-30-51(45(31-40)56-59-47(37-19-7-2-8-20-37)34-48(60-56)38-21-9-3-10-22-38)61-50-27-15-13-25-41(50)43-33-54-44(32-52(43)61)42-26-14-16-28-53(42)62-54/h1-35H
InChIKeyYJUOULKTSVDFBL-UHFFFAOYSA-N
MW810.00 g/mol
LogP14.73
Rot. Bonds7

About 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 149371040) has the molecular formula C56H35N5S and a molecular weight of 810.00 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID149371040
Molecular FormulaC56H35N5S
Molecular Weight810.00 g/mol
Exact Mass809.26
IUPAC Name11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H35N5S/c1-5-17-36(18-6-1)46-35-49(58-55(57-46)39-23-11-4-12-24-39)40-29-30-51(45(31-40)56-59-47(37-19-7-2-8-20-37)34-48(60-56)38-21-9-3-10-22-38)61-50-27-15-13-25-41(50)43-33-54-44(32-52(43)61)42-26-14-16-28-53(42)62-54/h1-35H
InChIKeyYJUOULKTSVDFBL-UHFFFAOYSA-N
XLogP14.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.00
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 163480042
2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 162481679
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 142577032
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267848
11-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161105091
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232399
11-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 147613320
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267892
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 155232271
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole
CID 155233274
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-methylphenyl)carbazole
CID 137420946

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 149371040) is 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is YJUOULKTSVDFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5S/c1-5-17-36(18-6-1)46-35-49(58-55(57-46)39-23-11-4-12-24-39)40-29-30-51(45(31-40)56-59-47(37-19-7-2-8-20-37)34-48(60-56)38-21-9-3-10-22-38)61-50-27-15-13-25-41(50)43-33-54-44(32-52(43)61)42-26-14-16-28-53(42)62-54/h1-35H.
What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 810.00 g/mol, XLogP of 14.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 149371040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).