4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C44H26N4S — CID 137433879

IUPAC4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)c5sc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-14-30(15-3-1)47-36-19-9-6-16-31(36)34-25-29(22-23-38(34)47)43-45-41-33-18-8-11-21-40(33)49-42(41)44(46-43)48-37-20-10-7-17-32(37)35-24-27-12-4-5-13-28(27)26-39(35)48/h1-26H
InChIKeyALXXPGAQIIIBQA-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

About 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 137433879) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID137433879
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)c5sc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-14-30(15-3-1)47-36-19-9-6-16-31(36)34-25-29(22-23-38(34)47)43-45-41-33-18-8-11-21-40(33)49-42(41)44(46-43)48-37-20-10-7-17-32(37)35-24-27-12-4-5-13-28(27)26-39(35)48/h1-26H
InChIKeyALXXPGAQIIIBQA-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328170
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
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
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
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-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130261002
4-benzo[b]carbazol-5-yl-2-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;11H-benzo[b]fluorene;4-chloro-2-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157427800

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 137433879) is 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)c5sc6ccccc6c5n4)ccc32)cc1.
What is the InChIKey of 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ALXXPGAQIIIBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-14-30(15-3-1)47-36-19-9-6-16-31(36)34-25-29(22-23-38(34)47)43-45-41-33-18-8-11-21-40(33)49-42(41)44(46-43)48-37-20-10-7-17-32(37)35-24-27-12-4-5-13-28(27)26-39(35)48/h1-26H.
What are the key properties of 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 137433879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).