10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine

C32H22N2O — CID 164778402

IUPAC10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccc3nc4n(c3c2)-c2ccccc2OC4)c([2H])c1[2H]
InChIInChI=1S/C32H22N2O/c1-3-10-22(11-4-1)25-14-9-15-26(23-12-5-2-6-13-23)32(25)24-18-19-27-29(20-24)34-28-16-7-8-17-30(28)35-21-31(34)33-27/h1-20H,21H2/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyJDKMSZRDIGGTCT-KJIKOLQBSA-N
MW460.60 g/mol
LogP7.92
Rot. Bonds3

About 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine

10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine (PubChem CID 164778402) has the molecular formula C32H22N2O and a molecular weight of 460.60 g/mol. Its IUPAC name is 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
PubChem CID164778402
Molecular FormulaC32H22N2O
Molecular Weight460.60 g/mol
Exact Mass460.24
IUPAC Name10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccc3nc4n(c3c2)-c2ccccc2OC4)c([2H])c1[2H]
InChIInChI=1S/C32H22N2O/c1-3-10-22(11-4-1)25-14-9-15-26(23-12-5-2-6-13-23)32(25)24-18-19-27-29(20-24)34-28-16-7-8-17-30(28)35-21-31(34)33-27/h1-20H,21H2/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyJDKMSZRDIGGTCT-KJIKOLQBSA-N
XLogP7.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-(2,3-dihydrodibenzothiophen-4-yl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine
CID 176816066
3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-carbazol-9-yl-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 164756668
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
9-[3-(2,6-diphenylphenyl)phenyl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine
CID 164778282
3,9-bis[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-carbazol-9-ylcarbazole;9-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,6-di(carbazol-9-yl)carbazole;3-carbazol-9-yl-9-[2-(3-carbazol-9-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 164976427
[3-(11H-indolo[1,2-a]benzimidazol-7-yl)phenyl]-methyl-diphenylsilane
CID 158000610
3-(2,6-diphenylphenyl)-5H-benzimidazolo[1,2-a][3,1]benzoxazine
CID 164778190
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070720
1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169070276
6-(9-naphthalen-2-ylcarbazol-3-yl)-20-oxa-2-azaheptacyclo[12.10.2.12,9.03,8.018,26.021,25.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,14,16,18(26),21,23-dodecaene
CID 170252809
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 169070496

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The IUPAC name of 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine (CID 164778402) is 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccc3nc4n(c3c2)-c2ccccc2OC4)c([2H])c1[2H].
What is the InChIKey of 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The InChIKey is JDKMSZRDIGGTCT-KJIKOLQBSA-N. The full InChI is InChI=1S/C32H22N2O/c1-3-10-22(11-4-1)25-14-9-15-26(23-12-5-2-6-13-23)32(25)24-18-19-27-29(20-24)34-28-16-7-8-17-30(28)35-21-31(34)33-27/h1-20H,21H2/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.
What are the key properties of 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine has a molecular weight of 460.60 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 164778402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).