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

C95H89N7O2S — CID 159754409

IUPAC5-[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
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2C(C)(C)C3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1-c1nc(-c2c(C([2H])([2H])C)ccc3c2oc2nc4ccccc4n23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C49H47N3S.C46H42N4O2/c1-30-22-24-32(44-37(47(3,4)5)26-27-38-45(44)53-43-21-15-10-16-36(43)48(6,7)49(38,8)9)28-34(30)35-29-33(25-23-31(35)2)51-41-19-13-14-20-42(41)52-40-18-12-11-17-39(40)50-46(51)52;1-9-29-21-23-36-42(52-44-48-34-15-11-12-16-35(34)50(36)44)39(29)43-47-25-28(4)40(49-43)31-24-30(20-18-26(31)2)38-27(3)19-22-33-41(38)51-37-17-13-10-14-32(37)45(5,6)46(33,7)8/h10-29H,1-9H3;10-25H,9H2,1-8H3/i1D3,2D3;2D3,3D3,4D3,9D2
InChIKeyNEBJGSIVBIOHTO-FZZKDVJTSA-N
MW1409.97 g/mol
LogP25.27
Rot. Bonds12

About 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

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 (PubChem CID 159754409) has the molecular formula C95H89N7O2S and a molecular weight of 1409.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID159754409
Molecular FormulaC95H89N7O2S
Molecular Weight1409.97 g/mol
Exact Mass1408.79
IUPAC Name5-[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
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2C(C)(C)C3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1-c1nc(-c2c(C([2H])([2H])C)ccc3c2oc2nc4ccccc4n23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C49H47N3S.C46H42N4O2/c1-30-22-24-32(44-37(47(3,4)5)26-27-38-45(44)53-43-21-15-10-16-36(43)48(6,7)49(38,8)9)28-34(30)35-29-33(25-23-31(35)2)51-41-19-13-14-20-42(41)52-40-18-12-11-17-39(40)50-46(51)52;1-9-29-21-23-36-42(52-44-48-34-15-11-12-16-35(34)50(36)44)39(29)43-47-25-28(4)40(49-43)31-24-30(20-18-26(31)2)38-27(3)19-22-33-41(38)51-37-17-13-10-14-32(37)45(5,6)46(33,7)8/h10-29H,1-9H3;10-25H,9H2,1-8H3/i1D3,2D3;2D3,3D3,4D3,9D2
InChIKeyNEBJGSIVBIOHTO-FZZKDVJTSA-N
XLogP25.27
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.97
LogP ≤ 525.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[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
5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140920023
4-[5,5,6,6-tetramethyl-10-tetraphenylen-2-yl-2,9-bis(trideuteriomethyl)benzo[b][1]benzothiepin-3-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 140937511
[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
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-(trideuteriomethyl)-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-5-[5,5,8-tris(trideuteriomethyl)chromeno[2,3-b]pyridin-9-yl]phenyl]phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
CID 168793133
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-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 167413395
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
4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 160698802
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2C(C)(C)C3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1-c1nc(-c2c(C([2H])([2H])C)ccc3c2oc2nc4ccccc4n23)ncc1C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is NEBJGSIVBIOHTO-FZZKDVJTSA-N. The full InChI is InChI=1S/C49H47N3S.C46H42N4O2/c1-30-22-24-32(44-37(47(3,4)5)26-27-38-45(44)53-43-21-15-10-16-36(43)48(6,7)49(38,8)9)28-34(30)35-29-33(25-23-31(35)2)51-41-19-13-14-20-42(41)52-40-18-12-11-17-39(40)50-46(51)52;1-9-29-21-23-36-42(52-44-48-34-15-11-12-16-35(34)50(36)44)39(29)43-47-25-28(4)40(49-43)31-24-30(20-18-26(31)2)38-27(3)19-22-33-41(38)51-37-17-13-10-14-32(37)45(5,6)46(33,7)8/h10-29H,1-9H3;10-25H,9H2,1-8H3/i1D3,2D3;2D3,3D3,4D3,9D2.
What are the key properties of 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?
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 has a molecular weight of 1409.97 g/mol, XLogP of 25.27, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159754409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).