3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole

C38H23N3S — CID 90129250

IUPAC3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)sc5ccccc56)ccc43)nc3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C38H23N3S/c1-2-10-24(11-3-1)37-30-14-4-7-15-32(30)39-38(40-37)41-33-16-8-5-12-27(33)31-22-25(19-21-34(31)41)26-18-20-29-28-13-6-9-17-35(28)42-36(29)23-26/h1-23H/i1D,2D,3D,10D,11D
InChIKeyVATMHIAFTAFHCQ-PDNVFQDQSA-N
MW558.72 g/mol
LogP10.43
Rot. Bonds3

About 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole

3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole (PubChem CID 90129250) has the molecular formula C38H23N3S and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole
PubChem CID90129250
Molecular FormulaC38H23N3S
Molecular Weight558.72 g/mol
Exact Mass558.19
IUPAC Name3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)sc5ccccc56)ccc43)nc3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C38H23N3S/c1-2-10-24(11-3-1)37-30-14-4-7-15-32(30)39-38(40-37)41-33-16-8-5-12-27(33)31-22-25(19-21-34(31)41)26-18-20-29-28-13-6-9-17-35(28)42-36(29)23-26/h1-23H/i1D,2D,3D,10D,11D
InChIKeyVATMHIAFTAFHCQ-PDNVFQDQSA-N
XLogP10.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole
CID 90129214
7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126702033
3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602172
1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole
CID 177275231
12-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 162424989
3-[9-(4-dibenzothiophen-3-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-1-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-2-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 165104887
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
3-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 161462831
3-(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazole
CID 118133212

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole?
The IUPAC name of 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole (CID 90129250) is 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole?
The canonical SMILES for 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)sc5ccccc56)ccc43)nc3ccccc23)c([2H])c1[2H].
What is the InChIKey of 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole?
The InChIKey is VATMHIAFTAFHCQ-PDNVFQDQSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-10-24(11-3-1)37-30-14-4-7-15-32(30)39-38(40-37)41-33-16-8-5-12-27(33)31-22-25(19-21-34(31)41)26-18-20-29-28-13-6-9-17-35(28)42-36(29)23-26/h1-23H/i1D,2D,3D,10D,11D.
What are the key properties of 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole?
3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole has a molecular weight of 558.72 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole is sourced from PubChem (CID 90129250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).