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

C39H28N2O — CID 176816012

IUPAC2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)-n3c(nc5ccccc53)CO4)c2)cc1
InChIInChI=1S/C39H28N2O/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)29-23-24-37-36(26-29)41-35-22-11-10-21-34(35)40-38(41)27-42-37/h1-26H,27H2
InChIKeyOEXYNBRCDLDMQF-UHFFFAOYSA-N
MW540.67 g/mol
LogP8.97
Rot. Bonds5

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

2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine (PubChem CID 176816012) has the molecular formula C39H28N2O and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine
PubChem CID176816012
Molecular FormulaC39H28N2O
Molecular Weight540.67 g/mol
Exact Mass540.22
IUPAC Name2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)-n3c(nc5ccccc53)CO4)c2)cc1
InChIInChI=1S/C39H28N2O/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)29-23-24-37-36(26-29)41-35-22-11-10-21-34(35)40-38(41)27-42-37/h1-26H,27H2
InChIKeyOEXYNBRCDLDMQF-UHFFFAOYSA-N
XLogP8.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 58.97
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
9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine
CID 164778492
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
10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
CID 164778402
[3-(11H-indolo[1,2-a]benzimidazol-7-yl)phenyl]-methyl-diphenylsilane
CID 158000610
3-tert-butyl-9-[3-(3-carbazol-9-ylphenyl)phenyl]-6-tritylcarbazole
CID 142391271
3-(3,6-diphenylcarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzoxazine
CID 164778105
9-phenyl-3-[6-phenyl-2-(3-tritylphenyl)pyrimidin-4-yl]carbazole
CID 162701565
3-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]-9-(4-tritylphenyl)carbazole
CID 130231251
3-(2,6-diphenylphenyl)-5H-benzimidazolo[1,2-a][3,1]benzoxazine
CID 164778190
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-(3-carbazol-9-ylphenyl)carbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3,5-di(carbazol-9-yl)phenyl]-3-tritylcarbazole
CID 159638149

Frequently Asked Questions

What is the IUPAC name of 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The IUPAC name of 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine (CID 176816012) is 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine is c1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)-n3c(nc5ccccc53)CO4)c2)cc1.
What is the InChIKey of 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The InChIKey is OEXYNBRCDLDMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O/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)29-23-24-37-36(26-29)41-35-22-11-10-21-34(35)40-38(41)27-42-37/h1-26H,27H2.
What are the key properties of 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine has a molecular weight of 540.67 g/mol, XLogP of 8.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 176816012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).