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

C52H32N4S — CID 118374792

IUPAC2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc43)c2)cc1
InChIInChI=1S/C52H32N4S/c1-3-14-33(15-4-1)35-18-13-19-38(30-35)55-44-23-10-7-20-39(44)41-28-26-37(32-47(41)55)36-27-29-46-43(31-36)40-21-8-11-24-45(40)56(46)52-50-49(42-22-9-12-25-48(42)57-50)53-51(54-52)34-16-5-2-6-17-34/h1-32H
InChIKeyJYQWAVBXRPZAEI-UHFFFAOYSA-N
MW744.92 g/mol
LogP14.04
Rot. Bonds5

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

2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118374792) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118374792
Molecular FormulaC52H32N4S
Molecular Weight744.92 g/mol
Exact Mass744.23
IUPAC Name2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc43)c2)cc1
InChIInChI=1S/C52H32N4S/c1-3-14-33(15-4-1)35-18-13-19-38(30-35)55-44-23-10-7-20-39(44)41-28-26-37(32-47(41)55)36-27-29-46-43(31-36)40-21-8-11-24-45(40)56(46)52-50-49(42-22-9-12-25-48(42)57-50)53-51(54-52)34-16-5-2-6-17-34/h1-32H
InChIKeyJYQWAVBXRPZAEI-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

4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 123201340
4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 158473229
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328170
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271552
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 71287197
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118374792) is 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc43)c2)cc1.
What is the InChIKey of 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JYQWAVBXRPZAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c1-3-14-33(15-4-1)35-18-13-19-38(30-35)55-44-23-10-7-20-39(44)41-28-26-37(32-47(41)55)36-27-29-46-43(31-36)40-21-8-11-24-45(40)56(46)52-50-49(42-22-9-12-25-48(42)57-50)53-51(54-52)34-16-5-2-6-17-34/h1-32H.
What are the key properties of 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine 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 2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118374792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).