2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene

C58H48O2 — CID 168793077

IUPAC2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene
SMILES[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1cc3c(cc1C([2H])([2H])[2H])Oc1c(ccc(C([2H])([2H])[2H])c1-c1ccc4c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-4)C3(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C58H48O2/c1-33-21-26-47-51(29-33)59-56-49(57(47,5)6)28-23-35(3)54(56)45-32-50-52(30-36(45)4)60-55-48(58(50,7)8)27-22-34(2)53(55)37-24-25-44-42-19-12-11-17-40(42)38-15-9-10-16-39(38)41-18-13-14-20-43(41)46(44)31-37/h9-32H,1-8H3/b40-38-,41-39-,44-42-,46-43-/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyGSAWTQZXZVDJKH-AMRBNBDVSA-N
MW801.17 g/mol
LogP16.10
Rot. Bonds10

About 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene

2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene (PubChem CID 168793077) has the molecular formula C58H48O2 and a molecular weight of 801.17 g/mol. Its IUPAC name is 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene.

Molecular Properties

Compound Name2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene
PubChem CID168793077
Molecular FormulaC58H48O2
Molecular Weight801.17 g/mol
Exact Mass800.52
IUPAC Name2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene
SMILES[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1cc3c(cc1C([2H])([2H])[2H])Oc1c(ccc(C([2H])([2H])[2H])c1-c1ccc4c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-4)C3(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C58H48O2/c1-33-21-26-47-51(29-33)59-56-49(57(47,5)6)28-23-35(3)54(56)45-32-50-52(30-36(45)4)60-55-48(58(50,7)8)27-22-34(2)53(55)37-24-25-44-42-19-12-11-17-40(42)38-15-9-10-16-39(38)41-18-13-14-20-43(41)46(44)31-37/h9-32H,1-8H3/b40-38-,41-39-,44-42-,46-43-/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyGSAWTQZXZVDJKH-AMRBNBDVSA-N
XLogP16.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.17
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
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
bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane
CID 140831734
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
6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)xanthene;(9,9-dimethylxanthen-4-yl)-[3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane;4'-tetraphenylen-2-yl-3',6'-bis(trideuteriomethyl)spiro[9H-anthracene-10,9'-thioxanthene];4'-tetraphenylen-2-yl-3',7'-bis(trideuteriomethyl)spiro[10H-benzo[b][1]benzosiline-5,10'-benzo[b][1,4]benzothiasiline]
CID 157296608
bis[4-tert-butyl-3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane;bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]-4-(trideuteriomethyl)phenyl]-diphenylsilane;[4-tert-butyl-3-[6-(1,1-dideuterioethyl)-9,9-dimethyl-3-(trideuteriomethyl)xanthen-4-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane;[4-(1-deuteriocyclopentyl)-3-[6-(1,1-dideuterioethyl)-9,9-dimethyl-3-(trideuteriomethyl)xanthen-4-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
CID 159385068
6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene
CID 158983834
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
8-(1,1-dideuterioethyl)-7-[5,5,6,6-tetramethyl-10-tetraphenylen-2-yl-2,9-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilepin-8-yl]benzimidazolo[2,1-b][1,3]benzothiazole;8-(1,1-dideuterioethyl)-7-[5,5,6,6-tetramethyl-1-tetraphenylen-2-yl-2,9-bis(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole;5,5,6,6-tetramethyl-11-[4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-3'-yl]benzo[b][1]benzazepine
CID 160662923
4-[3-[3-([1]benzothiolo[2,3-b][1]benzothiol-4-yl)-2,4-bis(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-9,9-bis(trideuteriomethyl)xanthene
CID 168793067
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene?
The IUPAC name of 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene (CID 168793077) is 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene.
What is the SMILES notation for 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene?
The canonical SMILES for 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene is [2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1cc3c(cc1C([2H])([2H])[2H])Oc1c(ccc(C([2H])([2H])[2H])c1-c1ccc4c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-4)C3(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene?
The InChIKey is GSAWTQZXZVDJKH-AMRBNBDVSA-N. The full InChI is InChI=1S/C58H48O2/c1-33-21-26-47-51(29-33)59-56-49(57(47,5)6)28-23-35(3)54(56)45-32-50-52(30-36(45)4)60-55-48(58(50,7)8)27-22-34(2)53(55)37-24-25-44-42-19-12-11-17-40(42)38-15-9-10-16-39(38)41-18-13-14-20-43(41)46(44)31-37/h9-32H,1-8H3/b40-38-,41-39-,44-42-,46-43-/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3.
What are the key properties of 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene?
2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene has a molecular weight of 801.17 g/mol, XLogP of 16.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene is sourced from PubChem (CID 168793077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).