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

C58H46N2OS — CID 140937511

IUPAC4-[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
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1c(C([2H])([2H])[2H])ccc3c1oc1nc4ccccc4n13)C(C)(C)C(C)(C)c1ccc(C([2H])([2H])[2H])c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c1S2
InChIInChI=1S/C58H46N2OS/c1-33-24-28-46-55(52(33)36-26-27-43-41-20-11-10-18-39(41)37-16-8-9-17-38(37)40-19-12-13-21-42(40)45(43)31-36)62-51-30-35(3)44(32-47(51)58(6,7)57(46,4)5)53-34(2)25-29-50-54(53)61-56-59-48-22-14-15-23-49(48)60(50)56/h8-32H,1-7H3/b39-37-,40-38-,43-41-,45-42-/i1D3,2D3,3D3
InChIKeyBJKFLGIONIRMNJ-HJZGLVHXSA-N
MW828.14 g/mol
LogP16.19
Rot. Bonds5

About 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

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 (PubChem CID 140937511) has the molecular formula C58H46N2OS and a molecular weight of 828.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID140937511
Molecular FormulaC58H46N2OS
Molecular Weight828.14 g/mol
Exact Mass827.39
IUPAC Name4-[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
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1c(C([2H])([2H])[2H])ccc3c1oc1nc4ccccc4n13)C(C)(C)C(C)(C)c1ccc(C([2H])([2H])[2H])c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c1S2
InChIInChI=1S/C58H46N2OS/c1-33-24-28-46-55(52(33)36-26-27-43-41-20-11-10-18-39(41)37-16-8-9-17-38(37)40-19-12-13-21-42(40)45(43)31-36)62-51-30-35(3)44(32-47(51)58(6,7)57(46,4)5)53-34(2)25-29-50-54(53)61-56-59-48-22-14-15-23-49(48)60(50)56/h8-32H,1-7H3/b39-37-,40-38-,43-41-,45-42-/i1D3,2D3,3D3
InChIKeyBJKFLGIONIRMNJ-HJZGLVHXSA-N
XLogP16.19
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.14
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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-[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
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-[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-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-[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
6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene
CID 158983834
[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-(trideuteriomethyl)phenyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)silane
CID 140937397
2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene
CID 168793077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc2c(cc1-c1c(C([2H])([2H])[2H])ccc3c1oc1nc4ccccc4n13)C(C)(C)C(C)(C)c1ccc(C([2H])([2H])[2H])c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c1S2.
What is the InChIKey of 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?
The InChIKey is BJKFLGIONIRMNJ-HJZGLVHXSA-N. The full InChI is InChI=1S/C58H46N2OS/c1-33-24-28-46-55(52(33)36-26-27-43-41-20-11-10-18-39(41)37-16-8-9-17-38(37)40-19-12-13-21-42(40)45(43)31-36)62-51-30-35(3)44(32-47(51)58(6,7)57(46,4)5)53-34(2)25-29-50-54(53)61-56-59-48-22-14-15-23-49(48)60(50)56/h8-32H,1-7H3/b39-37-,40-38-,43-41-,45-42-/i1D3,2D3,3D3.
What are the key properties of 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?
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 has a molecular weight of 828.14 g/mol, XLogP of 16.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140937511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).