2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene

C66H54O4 — CID 87338944

IUPAC2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene
SMILESCCc1ccc2c(c1-c1ccc(-c3c(CC)ccc4c3Cc3ccccc3O4)c(-c3c(CC)ccc4c3Cc3ccccc3O4)c1-c1c(CC)ccc3c1Cc1ccccc1O3)Cc1ccccc1O2
InChIInChI=1S/C66H54O4/c1-5-39-25-31-57-49(35-43-17-9-13-21-53(43)67-57)61(39)47-29-30-48(62-40(6-2)26-32-58-50(62)36-44-18-10-14-22-54(44)68-58)66(64-42(8-4)28-34-60-52(64)38-46-20-12-16-24-56(46)70-60)65(47)63-41(7-3)27-33-59-51(63)37-45-19-11-15-23-55(45)69-59/h9-34H,5-8,35-38H2,1-4H3
InChIKeyZHKAHBMWAFHDRG-UHFFFAOYSA-N
MW911.15 g/mol
LogP17.39
Rot. Bonds8

About 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene

2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene (PubChem CID 87338944) has the molecular formula C66H54O4 and a molecular weight of 911.15 g/mol. Its IUPAC name is 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene.

Molecular Properties

Compound Name2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene
PubChem CID87338944
Molecular FormulaC66H54O4
Molecular Weight911.15 g/mol
Exact Mass910.40
IUPAC Name2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene
SMILESCCc1ccc2c(c1-c1ccc(-c3c(CC)ccc4c3Cc3ccccc3O4)c(-c3c(CC)ccc4c3Cc3ccccc3O4)c1-c1c(CC)ccc3c1Cc1ccccc1O3)Cc1ccccc1O2
InChIInChI=1S/C66H54O4/c1-5-39-25-31-57-49(35-43-17-9-13-21-53(43)67-57)61(39)47-29-30-48(62-40(6-2)26-32-58-50(62)36-44-18-10-14-22-54(44)68-58)66(64-42(8-4)28-34-60-52(64)38-46-20-12-16-24-56(46)70-60)65(47)63-41(7-3)27-33-59-51(63)37-45-19-11-15-23-55(45)69-59/h9-34H,5-8,35-38H2,1-4H3
InChIKeyZHKAHBMWAFHDRG-UHFFFAOYSA-N
XLogP17.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-diethyl-9H-xanthene
CID 174888406
2-dodecyl-9H-xanthene-1-carboxylic acid
CID 53428154
1,2-dimethyl-9H-xanthene
CID 3016191
12H-benzo[a]xanthene;hydrate
CID 174249358
1,2-diethyl-9H-fluorene
CID 23440471
2-benzyl-1-chloro-9H-xanthene
CID 175366576
9H-xanthene
CID 7107
ethyl 9H-xanthene-1-carboxylate
CID 53405461
biphenylene;9H-xanthene
CID 69049558
1-(2-ethyl-9H-fluoren-1-yl)-4,5-dimethyl-9H-fluorene
CID 22912623
4-ethyl-1-[2-(4-ethylphenyl)phenyl]-9H-fluorene
CID 150954424
trimethyl(9H-xanthen-1-yl)silane
CID 175828313

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene?
The IUPAC name of 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene (CID 87338944) is 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene.
What is the SMILES notation for 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene?
The canonical SMILES for 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene is CCc1ccc2c(c1-c1ccc(-c3c(CC)ccc4c3Cc3ccccc3O4)c(-c3c(CC)ccc4c3Cc3ccccc3O4)c1-c1c(CC)ccc3c1Cc1ccccc1O3)Cc1ccccc1O2.
What is the InChIKey of 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene?
The InChIKey is ZHKAHBMWAFHDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54O4/c1-5-39-25-31-57-49(35-43-17-9-13-21-53(43)67-57)61(39)47-29-30-48(62-40(6-2)26-32-58-50(62)36-44-18-10-14-22-54(44)68-58)66(64-42(8-4)28-34-60-52(64)38-46-20-12-16-24-56(46)70-60)65(47)63-41(7-3)27-33-59-51(63)37-45-19-11-15-23-55(45)69-59/h9-34H,5-8,35-38H2,1-4H3.
What are the key properties of 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene?
2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene has a molecular weight of 911.15 g/mol, XLogP of 17.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2,3,4-tris(2-ethyl-9H-xanthen-1-yl)phenyl]-9H-xanthene is sourced from PubChem (CID 87338944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).