5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole

C47H45N5O — CID 140937572

IUPAC5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1-c1nc(-n2c3ccccc3n3c4ccccc4nc23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C47H45N5O/c1-28-22-23-30(40-33(45(3,4)5)24-25-34-42(40)53-39-21-15-10-16-32(39)46(6,7)47(34,8)9)26-31(28)41-29(2)27-48-43(50-41)52-38-20-14-13-19-37(38)51-36-18-12-11-17-35(36)49-44(51)52/h10-27H,1-9H3/i1D3,2D3
InChIKeyRIFRWGMGLNKHPY-WFGJKAKNSA-N
MW701.95 g/mol
LogP11.83
Rot. Bonds5

About 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole

5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 140937572) has the molecular formula C47H45N5O and a molecular weight of 701.95 g/mol. Its IUPAC name is 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID140937572
Molecular FormulaC47H45N5O
Molecular Weight701.95 g/mol
Exact Mass701.40
IUPAC Name5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1-c1nc(-n2c3ccccc3n3c4ccccc4nc23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C47H45N5O/c1-28-22-23-30(40-33(45(3,4)5)24-25-34-42(40)53-39-21-15-10-16-32(39)46(6,7)47(34,8)9)26-31(28)41-29(2)27-48-43(50-41)52-38-20-14-13-19-37(38)51-36-18-12-11-17-35(36)49-44(51)52/h10-27H,1-9H3/i1D3,2D3
InChIKeyRIFRWGMGLNKHPY-WFGJKAKNSA-N
XLogP11.83
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.95
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[4-[5-[5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-1-yl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole
CID 159754409
5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140920023
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;3-(1-deuteriocyclopentyl)-9,9-dimethyl-4-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene;9,9-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)xanthene;3,9,9-trimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene
CID 159548130
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-methyl-phenyl-[3-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-4-(trideuteriomethyl)phenyl]silane
CID 140937535
4-[3-[6-[3,9-dimethyl-9-(trideuteriomethyl)xanthen-4-yl]-3-(trideuteriomethyl)-2-pyridinyl]-4-(trideuteriomethyl)phenyl]-3-methylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 161368594
5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 162138232
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140947699
4-[5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 140920010
5-[5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140920098
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane
CID 158938346
17-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1,4]benzoxasilepin-10-yl]-16-tert-butyl-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 140937620
4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 167413395

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole (CID 140937572) is 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1-c1nc(-n2c3ccccc3n3c4ccccc4nc23)ncc1C([2H])([2H])[2H].
What is the InChIKey of 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is RIFRWGMGLNKHPY-WFGJKAKNSA-N. The full InChI is InChI=1S/C47H45N5O/c1-28-22-23-30(40-33(45(3,4)5)24-25-34-42(40)53-39-21-15-10-16-32(39)46(6,7)47(34,8)9)26-31(28)41-29(2)27-48-43(50-41)52-38-20-14-13-19-37(38)51-36-18-12-11-17-35(36)49-44(51)52/h10-27H,1-9H3/i1D3,2D3.
What are the key properties of 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole?
5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 701.95 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140937572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).