9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene

C31H46O — CID 142178110

IUPAC9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene
SMILESCCCCC1(CCCC)c2cc(C(C)(C)C)cc(C)c2Oc2c(C)cc(C(C)(C)C)cc21
InChIInChI=1S/C31H46O/c1-11-13-15-31(16-14-12-2)25-19-23(29(5,6)7)17-21(3)27(25)32-28-22(4)18-24(20-26(28)31)30(8,9)10/h17-20H,11-16H2,1-10H3
InChIKeyBVCASGFTOALEII-UHFFFAOYSA-N
MW434.71 g/mol
LogP9.67
Rot. Bonds6

About 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene

9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene (PubChem CID 142178110) has the molecular formula C31H46O and a molecular weight of 434.71 g/mol. Its IUPAC name is 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene.

Molecular Properties

Compound Name9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene
PubChem CID142178110
Molecular FormulaC31H46O
Molecular Weight434.71 g/mol
Exact Mass434.35
IUPAC Name9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene
SMILESCCCCC1(CCCC)c2cc(C(C)(C)C)cc(C)c2Oc2c(C)cc(C(C)(C)C)cc21
InChIInChI=1S/C31H46O/c1-11-13-15-31(16-14-12-2)25-19-23(29(5,6)7)17-21(3)27(25)32-28-22(4)18-24(20-26(28)31)30(8,9)10/h17-20H,11-16H2,1-10H3
InChIKeyBVCASGFTOALEII-UHFFFAOYSA-N
XLogP9.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-7-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 148971086
2-(5-tert-butyl-2-methylphenyl)-2-propyl-1,3-dioxolane
CID 83958342
9,9-dibutyl-2,7-difluorofluorene
CID 139983199
2-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 143498644
N,N-bis(4-bromophenyl)-2,7-ditert-butyl-9,9-dihexylfluoren-4-amine
CID 135170285
2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)
CID 142178132
9,9-dibutyl-2,7-di(propan-2-yl)fluorene
CID 153392949
CID 91043686
CID 91043686
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081
2-(4-tert-butylphenyl)-7-[7-[7-[7-(4-tert-butylphenyl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene
CID 100964700
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
CID 3591168

Frequently Asked Questions

What is the IUPAC name of 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene?
The IUPAC name of 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene (CID 142178110) is 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene.
What is the SMILES notation for 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene?
The canonical SMILES for 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene is CCCCC1(CCCC)c2cc(C(C)(C)C)cc(C)c2Oc2c(C)cc(C(C)(C)C)cc21.
What is the InChIKey of 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene?
The InChIKey is BVCASGFTOALEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O/c1-11-13-15-31(16-14-12-2)25-19-23(29(5,6)7)17-21(3)27(25)32-28-22(4)18-24(20-26(28)31)30(8,9)10/h17-20H,11-16H2,1-10H3.
What are the key properties of 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene?
9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene has a molecular weight of 434.71 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene is sourced from PubChem (CID 142178110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).