9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine

C39H28N2S — CID 164778492

IUPAC9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)nc3n4-c4ccccc4SC3)c2)cc1
InChIInChI=1S/C39H28N2S/c1-4-14-30(15-5-1)39(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-20-12-13-28(25-33)29-23-24-35-34(26-29)40-38-27-42-37-22-11-10-21-36(37)41(35)38/h1-26H,27H2
InChIKeyGGSJYOMUYFNYBR-UHFFFAOYSA-N
MW556.73 g/mol
LogP9.68
Rot. Bonds5

About 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine

9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine (PubChem CID 164778492) has the molecular formula C39H28N2S and a molecular weight of 556.73 g/mol. Its IUPAC name is 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine
PubChem CID164778492
Molecular FormulaC39H28N2S
Molecular Weight556.73 g/mol
Exact Mass556.20
IUPAC Name9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)nc3n4-c4ccccc4SC3)c2)cc1
InChIInChI=1S/C39H28N2S/c1-4-14-30(15-5-1)39(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-20-12-13-28(25-33)29-23-24-35-34(26-29)40-38-27-42-37-22-11-10-21-36(37)41(35)38/h1-26H,27H2
InChIKeyGGSJYOMUYFNYBR-UHFFFAOYSA-N
XLogP9.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
CID 176816061
2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine
CID 176816012
[3-(6H-benzimidazolo[2,1-c][1,4]benzothiazin-9-yl)phenyl]-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-diphenylsilane;[3-(6H-benzimidazolo[2,1-c][1,4]benzothiazin-9-yl)phenyl]-(3-carbazol-9-ylphenyl)-diphenylsilane;[3-(6H-benzimidazolo[2,1-c][1,4]benzothiazin-9-yl)phenyl]-(3-dibenzofuran-1-ylphenyl)-diphenylsilane;[3-(6H-benzimidazolo[2,1-c][1,4]benzothiazin-9-yl)phenyl]-(3-dibenzofuran-2-ylphenyl)-diphenylsilane;[3-(6H-benzimidazolo[2,1-c][1,4]benzothiazin-9-yl)phenyl]-(3,5-diphenylphenyl)-diphenylsilane;[3-(6H-benzimidazolo[2,1-c][1,4]benzothiazin-9-yl)phenyl]-phenyl-bis(3-phenylphenyl)silane;methane
CID 165013352
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole
CID 140593746
9-phenyl-3-[9-(3-phenylphenyl)carbazol-3-yl]-6-tritylcarbazole
CID 130230832
[9-(6H-benzimidazolo[2,1-c][1,4]benzothiazin-3-yl)carbazol-2-yl]-triphenylsilane
CID 164778248
3-tert-butyl-9-[3-(3-carbazol-9-ylphenyl)phenyl]-6-tritylcarbazole
CID 142391271
9-phenyl-3-[6-phenyl-2-(3-tritylphenyl)pyrimidin-4-yl]carbazole
CID 162701565
9-[3-(2,6-diphenylphenyl)phenyl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine
CID 164778282
1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole
CID 134571968
3-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]-9-(4-tritylphenyl)carbazole
CID 130231251
5-(3-bromophenyl)-1,2-diphenylbenzimidazole
CID 122424996

Frequently Asked Questions

What is the IUPAC name of 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine?
The IUPAC name of 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine (CID 164778492) is 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine is c1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)nc3n4-c4ccccc4SC3)c2)cc1.
What is the InChIKey of 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine?
The InChIKey is GGSJYOMUYFNYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2S/c1-4-14-30(15-5-1)39(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-20-12-13-28(25-33)29-23-24-35-34(26-29)40-38-27-42-37-22-11-10-21-36(37)41(35)38/h1-26H,27H2.
What are the key properties of 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine?
9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine has a molecular weight of 556.73 g/mol, XLogP of 9.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 164778492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).