8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

C52H32N4S — CID 67700869

IUPAC8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5cc7sc8ccccc8c7cc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C52H32N4S/c1-4-14-33(15-5-1)44-32-45(34-16-6-2-7-17-34)54-52(53-44)56-46-22-12-10-20-38(46)39-26-24-36(29-48(39)56)35-25-27-47-41(28-35)42-31-51-43(40-21-11-13-23-50(40)57-51)30-49(42)55(47)37-18-8-3-9-19-37/h1-32H
InChIKeyVEMFPSPPSFFEHQ-UHFFFAOYSA-N
MW744.92 g/mol
LogP14.04
Rot. Bonds5

About 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 67700869) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
PubChem CID67700869
Molecular FormulaC52H32N4S
Molecular Weight744.92 g/mol
Exact Mass744.23
IUPAC Name8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5cc7sc8ccccc8c7cc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C52H32N4S/c1-4-14-33(15-5-1)44-32-45(34-16-6-2-7-17-34)54-52(53-44)56-46-22-12-10-20-38(46)39-26-24-36(29-48(39)56)35-25-27-47-41(28-35)42-31-51-43(40-21-11-13-23-50(40)57-51)30-49(42)55(47)37-18-8-3-9-19-37/h1-32H
InChIKeyVEMFPSPPSFFEHQ-UHFFFAOYSA-N
XLogP14.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154634
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole
CID 118503289
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 171053255
2-dibenzothiophen-2-yl-9-[3-[2-(2-dibenzothiophen-2-ylcarbazol-9-yl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 134236738
2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219

Frequently Asked Questions

What is the IUPAC name of 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (CID 67700869) is 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5cc7sc8ccccc8c7cc5n6-c5ccccc5)cc43)n2)cc1.
What is the InChIKey of 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is VEMFPSPPSFFEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c1-4-14-33(15-5-1)44-32-45(34-16-6-2-7-17-34)54-52(53-44)56-46-22-12-10-20-38(46)39-26-24-36(29-48(39)56)35-25-27-47-41(28-35)42-31-51-43(40-21-11-13-23-50(40)57-51)30-49(42)55(47)37-18-8-3-9-19-37/h1-32H.
What are the key properties of 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 744.92 g/mol, XLogP of 14.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 67700869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).