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

C43H35N3O2 — CID 168793133

IUPAC3-(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
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ncccc2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1-c1cc(-c2c(C([2H])([2H])[2H])ccc3c2oc2nc4ccccc4n23)ccc1C([2H])([2H])[2H]
InChIInChI=1S/C43H35N3O2/c1-24-13-17-28(37-26(3)15-19-32-39(37)47-41-33(43(32,5)6)10-9-21-44-41)22-30(24)31-23-29(18-14-25(31)2)38-27(4)16-20-36-40(38)48-42-45-34-11-7-8-12-35(34)46(36)42/h7-23H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyUPLOPRAXGURSHS-NBDUPMGQSA-N
MW643.88 g/mol
LogP11.29
Rot. Bonds9

About 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

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 (PubChem CID 168793133) has the molecular formula C43H35N3O2 and a molecular weight of 643.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID168793133
Molecular FormulaC43H35N3O2
Molecular Weight643.88 g/mol
Exact Mass643.39
IUPAC Name3-(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
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ncccc2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1-c1cc(-c2c(C([2H])([2H])[2H])ccc3c2oc2nc4ccccc4n23)ccc1C([2H])([2H])[2H]
InChIInChI=1S/C43H35N3O2/c1-24-13-17-28(37-26(3)15-19-32-39(37)47-41-33(43(32,5)6)10-9-21-44-41)22-30(24)31-23-29(18-14-25(31)2)38-27(4)16-20-36-40(38)48-42-45-34-11-7-8-12-35(34)46(36)42/h7-23H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyUPLOPRAXGURSHS-NBDUPMGQSA-N
XLogP11.29
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.88
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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
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-[5,5,6,6-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
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-(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
4-[6-(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)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole
CID 174068705
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-(3-methylphenyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 134409482
3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 137492651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(-c2c(C([2H])([2H])[2H])ccc3c2Oc2ncccc2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1-c1cc(-c2c(C([2H])([2H])[2H])ccc3c2oc2nc4ccccc4n23)ccc1C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is UPLOPRAXGURSHS-NBDUPMGQSA-N. The full InChI is InChI=1S/C43H35N3O2/c1-24-13-17-28(37-26(3)15-19-32-39(37)47-41-33(43(32,5)6)10-9-21-44-41)22-30(24)31-23-29(18-14-25(31)2)38-27(4)16-20-36-40(38)48-42-45-34-11-7-8-12-35(34)46(36)42/h7-23H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3.
What are the key properties of 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?
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 has a molecular weight of 643.88 g/mol, XLogP of 11.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168793133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).