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

C46H28N4S — CID 177271552

IUPAC2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5-n5c6ccccc6c6ccccc65)nc5c4sc4ccccc45)c3c2)cc1
InChIInChI=1S/C46H28N4S/c1-2-14-29(15-3-1)30-26-27-34-33-18-6-11-23-39(33)50(41(34)28-30)46-44-43(36-20-8-13-25-42(36)51-44)47-45(48-46)35-19-7-12-24-40(35)49-37-21-9-4-16-31(37)32-17-5-10-22-38(32)49/h1-28H
InChIKeyMGHTUCHLGDHBJR-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

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

2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271552) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177271552
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5-n5c6ccccc6c6ccccc65)nc5c4sc4ccccc45)c3c2)cc1
InChIInChI=1S/C46H28N4S/c1-2-14-29(15-3-1)30-26-27-34-33-18-6-11-23-39(33)50(41(34)28-30)46-44-43(36-20-8-13-25-42(36)51-44)47-45(48-46)35-19-7-12-24-40(35)49-37-21-9-4-16-31(37)32-17-5-10-22-38(32)49/h1-28H
InChIKeyMGHTUCHLGDHBJR-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

2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
2-dibenzothiophen-4-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylcarbazole;2-dibenzothiophen-4-yl-9-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole;2-(8-phenyldibenzothiophen-4-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 164972347
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-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575225
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
9-[4-dibenzothiophen-4-yl-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742559
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
2-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole;2-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)phenyl]carbazole
CID 164977559
9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,7-diphenylcarbazole
CID 174243956
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
9-[2-(4-dibenzothiophen-2-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 170534418

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 177271552) is 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5-n5c6ccccc6c6ccccc65)nc5c4sc4ccccc45)c3c2)cc1.
What is the InChIKey of 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is MGHTUCHLGDHBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-2-14-29(15-3-1)30-26-27-34-33-18-6-11-23-39(33)50(41(34)28-30)46-44-43(36-20-8-13-25-42(36)51-44)47-45(48-46)35-19-7-12-24-40(35)49-37-21-9-4-16-31(37)32-17-5-10-22-38(32)49/h1-28H.
What are the key properties of 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-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 2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).