3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole

C44H28N3S+ — CID 163710926

IUPAC3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole
SMILESc1ccc(C2=NC(c3ccccc3)=[N+]2c2ccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)cc2)cc1
InChIInChI=1S/C44H28N3S/c1-3-11-29(12-4-1)43-45-44(30-13-5-2-6-14-30)47(43)34-23-21-33(22-24-34)46-39-17-9-7-15-35(39)37-27-31(19-25-40(37)46)32-20-26-42-38(28-32)36-16-8-10-18-41(36)48-42/h1-28H/q+1
InChIKeyKJDNBJSNRBHZJU-UHFFFAOYSA-N
MW630.80 g/mol
LogP11.37
Rot. Bonds5

About 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole

3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole (PubChem CID 163710926) has the molecular formula C44H28N3S+ and a molecular weight of 630.80 g/mol. Its IUPAC name is 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole
PubChem CID163710926
Molecular FormulaC44H28N3S+
Molecular Weight630.80 g/mol
Exact Mass630.20
IUPAC Name3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole
SMILESc1ccc(C2=NC(c3ccccc3)=[N+]2c2ccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)cc2)cc1
InChIInChI=1S/C44H28N3S/c1-3-11-29(12-4-1)43-45-44(30-13-5-2-6-14-30)47(43)34-23-21-33(22-24-34)46-39-17-9-7-15-35(39)37-27-31(19-25-40(37)46)32-20-26-42-38(28-32)36-16-8-10-18-41(36)48-42/h1-28H/q+1
InChIKeyKJDNBJSNRBHZJU-UHFFFAOYSA-N
XLogP11.37
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90211472
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
CID 144619443
CID 144619443
6-(9-dibenzothiophen-2-ylcarbazol-3-yl)-1-phenyl-9-(2-phenylphenyl)carbazole
CID 170072459
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole?
The IUPAC name of 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole (CID 163710926) is 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole?
The canonical SMILES for 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole is c1ccc(C2=NC(c3ccccc3)=[N+]2c2ccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)cc2)cc1.
What is the InChIKey of 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole?
The InChIKey is KJDNBJSNRBHZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N3S/c1-3-11-29(12-4-1)43-45-44(30-13-5-2-6-14-30)47(43)34-23-21-33(22-24-34)46-39-17-9-7-15-35(39)37-27-31(19-25-40(37)46)32-20-26-42-38(28-32)36-16-8-10-18-41(36)48-42/h1-28H/q+1.
What are the key properties of 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole?
3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole has a molecular weight of 630.80 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,3-diazet-1-ium-1-yl)phenyl]carbazole is sourced from PubChem (CID 163710926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).