3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole

C42H25N3S — CID 131979732

IUPAC3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole
SMILESc1ccc2nc(-n3c4ccccc4c4c5ccc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)cc5ccc43)ncc2c1
InChIInChI=1S/C42H25N3S/c1-4-10-36-31(7-1)25-43-42(44-36)45-37-11-5-2-9-34(37)41-32-20-17-28(23-30(32)18-21-38(41)45)26-13-15-27(16-14-26)29-19-22-40-35(24-29)33-8-3-6-12-39(33)46-40/h1-25H
InChIKeyUTSAFLVMUMJFFT-UHFFFAOYSA-N
MW603.75 g/mol
LogP11.58
Rot. Bonds3

About 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole

3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole (PubChem CID 131979732) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole.

Molecular Properties

Compound Name3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole
PubChem CID131979732
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole
SMILESc1ccc2nc(-n3c4ccccc4c4c5ccc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)cc5ccc43)ncc2c1
InChIInChI=1S/C42H25N3S/c1-4-10-36-31(7-1)25-43-42(44-36)45-37-11-5-2-9-34(37)41-32-20-17-28(23-30(32)18-21-38(41)45)26-13-15-27(16-14-26)29-19-22-40-35(24-29)33-8-3-6-12-39(33)46-40/h1-25H
InChIKeyUTSAFLVMUMJFFT-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole?
The IUPAC name of 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole (CID 131979732) is 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole.
What is the SMILES notation for 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole?
The canonical SMILES for 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole is c1ccc2nc(-n3c4ccccc4c4c5ccc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)cc5ccc43)ncc2c1.
What is the InChIKey of 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole?
The InChIKey is UTSAFLVMUMJFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-4-10-36-31(7-1)25-43-42(44-36)45-37-11-5-2-9-34(37)41-32-20-17-28(23-30(32)18-21-38(41)45)26-13-15-27(16-14-26)29-19-22-40-35(24-29)33-8-3-6-12-39(33)46-40/h1-25H.
What are the key properties of 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole?
3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole has a molecular weight of 603.75 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-2-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole is sourced from PubChem (CID 131979732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).