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

C52H31N5S — CID 118328170

IUPAC4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c5sc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C52H31N5S/c1-2-14-33(15-3-1)55-44-23-11-6-18-37(44)40-30-32(26-28-46(40)55)51-53-49-39-20-8-13-25-48(39)58-50(49)52(54-51)57-45-24-12-7-19-38(45)41-31-34(27-29-47(41)57)56-42-21-9-4-16-35(42)36-17-5-10-22-43(36)56/h1-31H
InChIKeyHAZPINYYUXCVLB-UHFFFAOYSA-N
MW757.92 g/mol
LogP13.80
Rot. Bonds4

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

4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118328170) has the molecular formula C52H31N5S and a molecular weight of 757.92 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118328170
Molecular FormulaC52H31N5S
Molecular Weight757.92 g/mol
Exact Mass757.23
IUPAC Name4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c5sc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C52H31N5S/c1-2-14-33(15-3-1)55-44-23-11-6-18-37(44)40-30-32(26-28-46(40)55)51-53-49-39-20-8-13-25-48(39)58-50(49)52(54-51)57-45-24-12-7-19-38(45)41-31-34(27-29-47(41)57)56-42-21-9-4-16-35(42)36-17-5-10-22-43(36)56/h1-31H
InChIKeyHAZPINYYUXCVLB-UHFFFAOYSA-N
XLogP13.80
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
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
6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
CID 126501192
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118328170) is 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c5sc6ccccc6c5n4)ccc32)cc1.
What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HAZPINYYUXCVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S/c1-2-14-33(15-3-1)55-44-23-11-6-18-37(44)40-30-32(26-28-46(40)55)51-53-49-39-20-8-13-25-48(39)58-50(49)52(54-51)57-45-24-12-7-19-38(45)41-31-34(27-29-47(41)57)56-42-21-9-4-16-35(42)36-17-5-10-22-43(36)56/h1-31H.
What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 757.92 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118328170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).