2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C44H25N3OS — CID 142571288

IUPAC2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cccc(-c5ccc6oc7ccccc7c6c5)c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS/c1-2-11-26(12-3-1)40-43-41(33-16-7-9-20-39(33)49-43)46-44(45-40)47-36-25-28-14-5-4-13-27(28)23-34(36)32-18-10-17-30(42(32)47)29-21-22-38-35(24-29)31-15-6-8-19-37(31)48-38/h1-25H
InChIKeyIEJCNCITOLRESV-UHFFFAOYSA-N
MW643.77 g/mol
LogP12.33
Rot. Bonds3

About 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142571288) has the molecular formula C44H25N3OS and a molecular weight of 643.77 g/mol. Its IUPAC name is 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142571288
Molecular FormulaC44H25N3OS
Molecular Weight643.77 g/mol
Exact Mass643.17
IUPAC Name2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cccc(-c5ccc6oc7ccccc7c6c5)c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS/c1-2-11-26(12-3-1)40-43-41(33-16-7-9-20-39(33)49-43)46-44(45-40)47-36-25-28-14-5-4-13-27(28)23-34(36)32-18-10-17-30(42(32)47)29-21-22-38-35(24-29)31-15-6-8-19-37(31)48-38/h1-25H
InChIKeyIEJCNCITOLRESV-UHFFFAOYSA-N
XLogP12.33
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 142570325
4-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142568017
4-dibenzofuran-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[b]carbazole
CID 142571859
2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142569719
2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142569946
2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571900
7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129225008
4-dibenzofuran-3-yl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163487236
2-benzo[a]carbazol-11-yl-4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167289432
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;9-[4-phenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1,3,5-triazin-2-yl]carbazole
CID 159968562
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978555
12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
CID 134530407

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142571288) is 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cccc(-c5ccc6oc7ccccc7c6c5)c43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IEJCNCITOLRESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3OS/c1-2-11-26(12-3-1)40-43-41(33-16-7-9-20-39(33)49-43)46-44(45-40)47-36-25-28-14-5-4-13-27(28)23-34(36)32-18-10-17-30(42(32)47)29-21-22-38-35(24-29)31-15-6-8-19-37(31)48-38/h1-25H.
What are the key properties of 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 643.77 g/mol, XLogP of 12.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142571288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).