4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole

C55H40N2O2 — CID 167413395

IUPAC4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-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([2H])([2H])[2H])(C([2H])([2H])[2H])c1ccc(C([2H])([2H])[2H])c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c1O2
InChIInChI=1S/C55H40N2O2/c1-31-22-26-44-52(50(31)34-24-25-41-39-18-9-8-16-37(39)35-14-6-7-15-36(35)38-17-10-11-19-40(38)43(41)29-34)58-49-28-33(3)42(30-45(49)55(44,4)5)51-32(2)23-27-48-53(51)59-54-56-46-20-12-13-21-47(46)57(48)54/h6-30H,1-5H3/b37-35-,38-36-,41-39-,43-40-/i1D3,2D3,3D3,4D3,5D3
InChIKeyPYYMYZWDJINBIN-LGPYEHGSSA-N
MW776.03 g/mol
LogP14.91
Rot. Bonds7

About 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole

4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 167413395) has the molecular formula C55H40N2O2 and a molecular weight of 776.03 g/mol. Its IUPAC name is 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID167413395
Molecular FormulaC55H40N2O2
Molecular Weight776.03 g/mol
Exact Mass775.40
IUPAC Name4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-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([2H])([2H])[2H])(C([2H])([2H])[2H])c1ccc(C([2H])([2H])[2H])c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c1O2
InChIInChI=1S/C55H40N2O2/c1-31-22-26-44-52(50(31)34-24-25-41-39-18-9-8-16-37(39)35-14-6-7-15-36(35)38-17-10-11-19-40(38)43(41)29-34)58-49-28-33(3)42(30-45(49)55(44,4)5)51-32(2)23-27-48-53(51)59-54-56-46-20-12-13-21-47(46)57(48)54/h6-30H,1-5H3/b37-35-,38-36-,41-39-,43-40-/i1D3,2D3,3D3,4D3,5D3
InChIKeyPYYMYZWDJINBIN-LGPYEHGSSA-N
XLogP14.91
TPSA39.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.03
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene
CID 168793077
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-[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
4-(3-methylphenyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 134409482
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
2-[3,7,10,10-tetrakis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-6-tetraphenylen-2-yl-3,7,10,10-tetrakis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793005

Frequently Asked Questions

What is the IUPAC name of 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 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) is 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-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([2H])([2H])[2H])(C([2H])([2H])[2H])c1ccc(C([2H])([2H])[2H])c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c1O2.
What is the InChIKey of 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is PYYMYZWDJINBIN-LGPYEHGSSA-N. The full InChI is InChI=1S/C55H40N2O2/c1-31-22-26-44-52(50(31)34-24-25-41-39-18-9-8-16-37(39)35-14-6-7-15-36(35)38-17-10-11-19-40(38)43(41)29-34)58-49-28-33(3)42(30-45(49)55(44,4)5)51-32(2)23-27-48-53(51)59-54-56-46-20-12-13-21-47(46)57(48)54/h6-30H,1-5H3/b37-35-,38-36-,41-39-,43-40-/i1D3,2D3,3D3,4D3,5D3.
What are the key properties of 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?
4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 776.03 g/mol, XLogP of 14.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 167413395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).