3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine

C40H30N2S — CID 144582769

IUPAC3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine
SMILESCCn1c2ccccc2c2cc(N3C=c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4=CS3)ccc21
InChIInChI=1S/C40H30N2S/c1-2-41-37-21-13-12-20-33(37)35-25-32(22-23-38(35)41)42-26-31-24-34(28-14-6-3-7-15-28)39(29-16-8-4-9-17-29)40(36(31)27-43-42)30-18-10-5-11-19-30/h3-27H,2H2,1H3
InChIKeyLDJSIZFKRXHLRQ-UHFFFAOYSA-N
MW570.76 g/mol
LogP9.46
Rot. Bonds5

About 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine

3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine (PubChem CID 144582769) has the molecular formula C40H30N2S and a molecular weight of 570.76 g/mol. Its IUPAC name is 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine.

Molecular Properties

Compound Name3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine
PubChem CID144582769
Molecular FormulaC40H30N2S
Molecular Weight570.76 g/mol
Exact Mass570.21
IUPAC Name3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine
SMILESCCn1c2ccccc2c2cc(N3C=c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4=CS3)ccc21
InChIInChI=1S/C40H30N2S/c1-2-41-37-21-13-12-20-33(37)35-25-32(22-23-38(35)41)42-26-31-24-34(28-14-6-3-7-15-28)39(29-16-8-4-9-17-29)40(36(31)27-43-42)30-18-10-5-11-19-30/h3-27H,2H2,1H3
InChIKeyLDJSIZFKRXHLRQ-UHFFFAOYSA-N
XLogP9.46
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-3-[4-[10-[4-(9-ethyl-6-phenylcarbazol-3-yl)phenyl]anthracen-9-yl]phenyl]-6-(4-phenylphenyl)carbazole;9-ethyl-3-[4-[4-[10-[4-[4-(9-ethyl-6-phenylcarbazol-3-yl)phenyl]phenyl]anthracen-9-yl]phenyl]phenyl]-6-(4-phenylphenyl)carbazole
CID 158925284
9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole
CID 155333067
9-ethyl-3-(2-methyl-4-phenyldiazet-1-yl)carbazole
CID 170242926
2,3,5,6-tetrakis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 118404976
9-ethyl-3-[4-[4-[2,3,6,7-tetramethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenyl]carbazole;9-ethyl-3-[4-[4-[2,3,6,7-tetramethyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]carbazole
CID 161126635
3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole
CID 144696570
2-[10-(4,5-diphenylanthracen-9-yl)-8-(9-ethylcarbazol-2-yl)anthracen-1-yl]-9-ethylcarbazole
CID 155334274
1-(9-ethyl-1,2-diphenylpyrrolo[3,2-b]carbazol-3-yl)ethanone
CID 102336522
10-(9-ethylcarbazol-3-yl)acridin-9-one
CID 163562999
4-[3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-phenylphenyl]benzonitrile
CID 138675154
3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole
CID 138548369
9-ethyl-3-[(9-ethylcarbazol-3-yl)-(4-phenylphenyl)methyl]carbazole
CID 14093933

Frequently Asked Questions

What is the IUPAC name of 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine?
The IUPAC name of 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine (CID 144582769) is 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine.
What is the SMILES notation for 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine?
The canonical SMILES for 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine is CCn1c2ccccc2c2cc(N3C=c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4=CS3)ccc21.
What is the InChIKey of 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine?
The InChIKey is LDJSIZFKRXHLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2S/c1-2-41-37-21-13-12-20-33(37)35-25-32(22-23-38(35)41)42-26-31-24-34(28-14-6-3-7-15-28)39(29-16-8-4-9-17-29)40(36(31)27-43-42)30-18-10-5-11-19-30/h3-27H,2H2,1H3.
What are the key properties of 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine?
3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine has a molecular weight of 570.76 g/mol, XLogP of 9.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-ethylcarbazol-3-yl)-6,7,8-triphenyl-2,3-benzothiazine is sourced from PubChem (CID 144582769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).