1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene

C34H46 — CID 140720974

IUPAC1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C34H46/c1-31(2,3)23-33(7,8)29-18-14-25(15-19-29)27-12-11-13-28(22-27)26-16-20-30(21-17-26)34(9,10)24-32(4,5)6/h11-22H,23-24H2,1-10H3
InChIKeyQMHDUYLVSZNINY-UHFFFAOYSA-N
MW454.74 g/mol
LogP10.45
Rot. Bonds6

About 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene

1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene (PubChem CID 140720974) has the molecular formula C34H46 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene.

Molecular Properties

Compound Name1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
PubChem CID140720974
Molecular FormulaC34H46
Molecular Weight454.74 g/mol
Exact Mass454.36
IUPAC Name1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C34H46/c1-31(2,3)23-33(7,8)29-18-14-25(15-19-29)27-12-11-13-28(22-27)26-16-20-30(21-17-26)34(9,10)24-32(4,5)6/h11-22H,23-24H2,1-10H3
InChIKeyQMHDUYLVSZNINY-UHFFFAOYSA-N
XLogP10.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 140720976
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
CID 123485897
1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene
CID 144946836
CID 158792811
CID 158792811
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
2-[4-(3-fluorophenyl)phenyl]-2-methylpropan-1-amine
CID 82085168
2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140720975
2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159896343
methanamine;methane;2,4,4-trimethylpentan-2-ylbenzene
CID 144516441
sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
CID 23688526
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
The IUPAC name of 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene (CID 140720974) is 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene.
What is the SMILES notation for 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
The canonical SMILES for 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene is CC(C)(C)CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
The InChIKey is QMHDUYLVSZNINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46/c1-31(2,3)23-33(7,8)29-18-14-25(15-19-29)27-12-11-13-28(22-27)26-16-20-30(21-17-26)34(9,10)24-32(4,5)6/h11-22H,23-24H2,1-10H3.
What are the key properties of 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene has a molecular weight of 454.74 g/mol, XLogP of 10.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene is sourced from PubChem (CID 140720974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).