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

C46H28N4S — CID 177271655

IUPAC2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c2c2ccccc2n3-c2ccccc2-c2nc(-n3c4ccccc4c4ccccc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-2-15-29(16-3-1)30-22-14-27-40-42(30)33-19-6-11-25-38(33)49(40)39-26-12-7-20-34(39)43-45-44(35-21-8-13-28-41(35)51-45)48-46(47-43)50-36-23-9-4-17-31(36)32-18-5-10-24-37(32)50/h1-28H
InChIKeyBLYKRIOZLCUZMM-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

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

2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271655) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177271655
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c2c2ccccc2n3-c2ccccc2-c2nc(-n3c4ccccc4c4ccccc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-2-15-29(16-3-1)30-22-14-27-40-42(30)33-19-6-11-25-38(33)49(40)39-26-12-7-20-34(39)43-45-44(35-21-8-13-28-41(35)51-45)48-46(47-43)50-36-23-9-4-17-31(36)32-18-5-10-24-37(32)50/h1-28H
InChIKeyBLYKRIOZLCUZMM-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

Analyze 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271665
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 129207904
2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163901733
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
9-[4-(9-carbazol-9-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 163690161
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147651971
2-(9-carbazol-9-ylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170668121
24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118544008
2-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163876771
4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 177271655) is 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc3c2c2ccccc2n3-c2ccccc2-c2nc(-n3c4ccccc4c4ccccc43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BLYKRIOZLCUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-2-15-29(16-3-1)30-22-14-27-40-42(30)33-19-6-11-25-38(33)49(40)39-26-12-7-20-34(39)43-45-44(35-21-8-13-28-41(35)51-45)48-46(47-43)50-36-23-9-4-17-31(36)32-18-5-10-24-37(32)50/h1-28H.
What are the key properties of 2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[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-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).