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

C46H28N4S — CID 118328150

IUPAC4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c4ccccc4n(-c4nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc5c4sc4ccccc45)c23)cc1
InChIInChI=1S/C46H28N4S/c1-3-14-29(15-4-1)32-21-13-22-35-33-18-7-11-24-39(33)50(43(32)35)46-44-42(36-20-9-12-25-41(36)51-44)47-45(48-46)30-26-27-40-37(28-30)34-19-8-10-23-38(34)49(40)31-16-5-2-6-17-31/h1-28H
InChIKeyIKTNRAGFGPTVAC-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

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

4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118328150) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118328150
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c4ccccc4n(-c4nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc5c4sc4ccccc45)c23)cc1
InChIInChI=1S/C46H28N4S/c1-3-14-29(15-4-1)32-21-13-22-35-33-18-7-11-24-39(33)50(43(32)35)46-44-42(36-20-9-12-25-41(36)51-44)47-45(48-46)30-26-27-40-37(28-30)34-19-8-10-23-38(34)49(40)31-16-5-2-6-17-31/h1-28H
InChIKeyIKTNRAGFGPTVAC-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
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
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
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-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
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
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885
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 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118328150) is 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc3c4ccccc4n(-c4nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc5c4sc4ccccc45)c23)cc1.
What is the InChIKey of 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IKTNRAGFGPTVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-14-29(15-4-1)32-21-13-22-35-33-18-7-11-24-39(33)50(43(32)35)46-44-42(36-20-9-12-25-41(36)51-44)47-45(48-46)30-26-27-40-37(28-30)34-19-8-10-23-38(34)49(40)31-16-5-2-6-17-31/h1-28H.
What are the key properties of 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118328150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).