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

C252H195N3O4 — CID 159548130

IUPAC5-[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
SMILESCC(C)(C)c1ccc2c(c1-c1cccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c1)Oc1ccc(-n3c4ccccc4n4c5ccccc5nc34)cc1C2(C)C.Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C2(C)C.[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C2(C)C.[2H]C1(c2ccc3c(c2-c2cccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)c2)Oc2ccccc2C3(C)C)CCCC1
InChIInChI=1S/C74H57N3O.C62H50O.2C58H44O/c1-73(2,3)56-43-44-57-71(78-63-45-42-55(47-58(63)74(57,4)5)76-61-40-23-24-41-62(61)77-60-39-22-21-38-59(60)75-72(76)77)64(56)53-36-25-37-54(46-53)70-68(51-32-17-9-18-33-51)66(49-28-13-7-14-29-49)65(48-26-11-6-12-27-48)67(50-30-15-8-16-31-50)69(70)52-34-19-10-20-35-52;1-62(2)51-37-20-21-38-53(51)63-61-52(62)40-39-50(42-23-18-19-24-42)54(61)48-35-22-36-49(41-48)60-58(46-31-14-6-15-32-46)56(44-27-10-4-11-28-44)55(43-25-8-3-9-26-43)57(45-29-12-5-13-30-45)59(60)47-33-16-7-17-34-47;2*1-39-33-38-48-57(59-49-32-20-19-31-47(49)58(48,2)3)50(39)45-34-36-46(37-35-45)56-54(43-27-15-7-16-28-43)52(41-23-11-5-12-24-41)51(40-21-9-4-10-22-40)53(42-25-13-6-14-26-42)55(56)44-29-17-8-18-30-44/h6-47H,1-5H3;3-17,20-22,25-42H,18-19,23-24H2,1-2H3;2*4-38H,1-3H3/i;42D;1D3;
InChIKeyMFAZYIBWUCTMRT-HLSNERMDSA-N
MW3333.37 g/mol
LogP69.47
Rot. Bonds31

About 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

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 (PubChem CID 159548130) has the molecular formula C252H195N3O4 and a molecular weight of 3333.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID159548130
Molecular FormulaC252H195N3O4
Molecular Weight3333.37 g/mol
Exact Mass3330.54
IUPAC Name5-[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
SMILESCC(C)(C)c1ccc2c(c1-c1cccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c1)Oc1ccc(-n3c4ccccc4n4c5ccccc5nc34)cc1C2(C)C.Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C2(C)C.[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C2(C)C.[2H]C1(c2ccc3c(c2-c2cccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)c2)Oc2ccccc2C3(C)C)CCCC1
InChIInChI=1S/C74H57N3O.C62H50O.2C58H44O/c1-73(2,3)56-43-44-57-71(78-63-45-42-55(47-58(63)74(57,4)5)76-61-40-23-24-41-62(61)77-60-39-22-21-38-59(60)75-72(76)77)64(56)53-36-25-37-54(46-53)70-68(51-32-17-9-18-33-51)66(49-28-13-7-14-29-49)65(48-26-11-6-12-27-48)67(50-30-15-8-16-31-50)69(70)52-34-19-10-20-35-52;1-62(2)51-37-20-21-38-53(51)63-61-52(62)40-39-50(42-23-18-19-24-42)54(61)48-35-22-36-49(41-48)60-58(46-31-14-6-15-32-46)56(44-27-10-4-11-28-44)55(43-25-8-3-9-26-43)57(45-29-12-5-13-30-45)59(60)47-33-16-7-17-34-47;2*1-39-33-38-48-57(59-49-32-20-19-31-47(49)58(48,2)3)50(39)45-34-36-46(37-35-45)56-54(43-27-15-7-16-28-43)52(41-23-11-5-12-24-41)51(40-21-9-4-10-22-40)53(42-25-13-6-14-26-42)55(56)44-29-17-8-18-30-44/h6-47H,1-5H3;3-17,20-22,25-42H,18-19,23-24H2,1-2H3;2*4-38H,1-3H3/i;42D;1D3;
InChIKeyMFAZYIBWUCTMRT-HLSNERMDSA-N
XLogP69.47
TPSA59.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms259
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003333.37
LogP ≤ 569.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-[5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140920098
9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 159113623
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
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
5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 167413458
6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 157127428
[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-[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-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 140947627
17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 140937410
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-(trideuteriomethyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-dimethylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(1-deuteriocyclopentyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(trideuteriomethyl)phenyl]-[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 158071504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1-c1cccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c1)Oc1ccc(-n3c4ccccc4n4c5ccccc5nc34)cc1C2(C)C.Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C2(C)C.[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C2(C)C.[2H]C1(c2ccc3c(c2-c2cccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)c2)Oc2ccccc2C3(C)C)CCCC1.
What is the InChIKey of 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?
The InChIKey is MFAZYIBWUCTMRT-HLSNERMDSA-N. The full InChI is InChI=1S/C74H57N3O.C62H50O.2C58H44O/c1-73(2,3)56-43-44-57-71(78-63-45-42-55(47-58(63)74(57,4)5)76-61-40-23-24-41-62(61)77-60-39-22-21-38-59(60)75-72(76)77)64(56)53-36-25-37-54(46-53)70-68(51-32-17-9-18-33-51)66(49-28-13-7-14-29-49)65(48-26-11-6-12-27-48)67(50-30-15-8-16-31-50)69(70)52-34-19-10-20-35-52;1-62(2)51-37-20-21-38-53(51)63-61-52(62)40-39-50(42-23-18-19-24-42)54(61)48-35-22-36-49(41-48)60-58(46-31-14-6-15-32-46)56(44-27-10-4-11-28-44)55(43-25-8-3-9-26-43)57(45-29-12-5-13-30-45)59(60)47-33-16-7-17-34-47;2*1-39-33-38-48-57(59-49-32-20-19-31-47(49)58(48,2)3)50(39)45-34-36-46(37-35-45)56-54(43-27-15-7-16-28-43)52(41-23-11-5-12-24-41)51(40-21-9-4-10-22-40)53(42-25-13-6-14-26-42)55(56)44-29-17-8-18-30-44/h6-47H,1-5H3;3-17,20-22,25-42H,18-19,23-24H2,1-2H3;2*4-38H,1-3H3/i;42D;1D3;.
What are the key properties of 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?
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 has a molecular weight of 3333.37 g/mol, XLogP of 69.47, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159548130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).