2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine

C44H25N3OS — CID 146392014

IUPAC2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c3c(n2)oc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS/c1-2-10-28-24-37-35(23-27(28)9-1)31-11-3-6-14-36(31)47(37)30-20-17-26(18-21-30)43-45-42(41-34-13-4-7-15-38(34)48-44(41)46-43)29-19-22-33-32-12-5-8-16-39(32)49-40(33)25-29/h1-25H
InChIKeyVCRCAZDNCGNBPE-UHFFFAOYSA-N
MW643.77 g/mol
LogP12.33
Rot. Bonds3

About 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine

2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 146392014) has the molecular formula C44H25N3OS and a molecular weight of 643.77 g/mol. Its IUPAC name is 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID146392014
Molecular FormulaC44H25N3OS
Molecular Weight643.77 g/mol
Exact Mass643.17
IUPAC Name2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c3c(n2)oc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS/c1-2-10-28-24-37-35(23-27(28)9-1)31-11-3-6-14-36(31)47(37)30-20-17-26(18-21-30)43-45-42(41-34-13-4-7-15-38(34)48-44(41)46-43)29-19-22-33-32-12-5-8-16-39(32)49-40(33)25-29/h1-25H
InChIKeyVCRCAZDNCGNBPE-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-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333643
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 167347354
12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 163587969
5-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347924
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole;9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole;2-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165082275
5-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-3-dibenzothiophen-3-ylphenyl]benzo[b]carbazole
CID 155430720
2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333600
4-phenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 130333492
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430529
5-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-yl]benzo[b]carbazole
CID 163539451
3-benzo[b]carbazol-5-yl-2-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine
CID 137433474

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine (CID 146392014) is 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c3c(n2)oc2ccccc23)cc1.
What is the InChIKey of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is VCRCAZDNCGNBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3OS/c1-2-10-28-24-37-35(23-27(28)9-1)31-11-3-6-14-36(31)47(37)30-20-17-26(18-21-30)43-45-42(41-34-13-4-7-15-38(34)48-44(41)46-43)29-19-22-33-32-12-5-8-16-39(32)49-40(33)25-29/h1-25H.
What are the key properties of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine?
2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-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-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 146392014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).