4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene

C44H46O2 — CID 134165296

IUPAC4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene
SMILESCC(C)(C)c1ccc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1C2(C)C
InChIInChI=1S/C44H46O2/c1-41(2,3)32-26-25-27(28-17-15-21-33-39(28)45-35-23-13-11-19-30(35)43(33,7)8)38(42(4,5)6)37(32)29-18-16-22-34-40(29)46-36-24-14-12-20-31(36)44(34,9)10/h11-26H,1-10H3
InChIKeyTUHNPHGSRCQNHT-UHFFFAOYSA-N
MW606.85 g/mol
LogP12.48
Rot. Bonds2

About 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene

4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene (PubChem CID 134165296) has the molecular formula C44H46O2 and a molecular weight of 606.85 g/mol. Its IUPAC name is 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene.

Molecular Properties

Compound Name4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene
PubChem CID134165296
Molecular FormulaC44H46O2
Molecular Weight606.85 g/mol
Exact Mass606.35
IUPAC Name4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene
SMILESCC(C)(C)c1ccc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1C2(C)C
InChIInChI=1S/C44H46O2/c1-41(2,3)32-26-25-27(28-17-15-21-33-39(28)45-35-23-13-11-19-30(35)43(33,7)8)38(42(4,5)6)37(32)29-18-16-22-34-40(29)46-36-24-14-12-20-31(36)44(34,9)10/h11-26H,1-10H3
InChIKeyTUHNPHGSRCQNHT-UHFFFAOYSA-N
XLogP12.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole
CID 140919969
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333841
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155334577
4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 142384701
1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine
CID 140937561
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
CID 140920051
bis[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane;bis(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-diphenylsilane;bis(4-tert-butyl-3-thianthren-1-ylphenyl)-diphenylsilane;3-tert-butyl-4-[3-[5-(3-tert-butyl-9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]-9,9-dimethylxanthene
CID 157157714
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
CID 90365671
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643
3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine
CID 140937460

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene?
The IUPAC name of 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene (CID 134165296) is 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene.
What is the SMILES notation for 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene?
The canonical SMILES for 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene is CC(C)(C)c1ccc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1C2(C)C.
What is the InChIKey of 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene?
The InChIKey is TUHNPHGSRCQNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O2/c1-41(2,3)32-26-25-27(28-17-15-21-33-39(28)45-35-23-13-11-19-30(35)43(33,7)8)38(42(4,5)6)37(32)29-18-16-22-34-40(29)46-36-24-14-12-20-31(36)44(34,9)10/h11-26H,1-10H3.
What are the key properties of 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene?
4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene has a molecular weight of 606.85 g/mol, XLogP of 12.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene is sourced from PubChem (CID 134165296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).