1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene

C34H48 — CID 144946836

IUPAC1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2cccc(C3=CCC(C(C)(C)CC(C)(C)C)C=C3)c2)cc1
InChIInChI=1S/C34H48/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/h11-20,22,30H,21,23-24H2,1-10H3
InChIKeyRSAPZEARZVREBJ-UHFFFAOYSA-N
MW456.76 g/mol
LogP10.49
Rot. Bonds6

About 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene

1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene (PubChem CID 144946836) has the molecular formula C34H48 and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene.

Molecular Properties

Compound Name1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene
PubChem CID144946836
Molecular FormulaC34H48
Molecular Weight456.76 g/mol
Exact Mass456.38
IUPAC Name1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2cccc(C3=CCC(C(C)(C)CC(C)(C)C)C=C3)c2)cc1
InChIInChI=1S/C34H48/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/h11-20,22,30H,21,23-24H2,1-10H3
InChIKeyRSAPZEARZVREBJ-UHFFFAOYSA-N
XLogP10.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
CID 140720974
2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 140720976
2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene
CID 143216881
2-[4-[1-ethyl-1-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]propyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163895787
N-methyl-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]aniline
CID 129281968
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
CID 123485897
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503
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
CID 158792811
CID 158792811
1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
2,4-dimethyl-4-(4-methylcyclohexa-2,4-dien-1-yl)pentan-2-amine
CID 70331289
2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid
CID 123730174

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene?
The IUPAC name of 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) is 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene.
What is the SMILES notation for 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene?
The canonical SMILES for 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene is CC(C)(C)CC(C)(C)c1ccc(-c2cccc(C3=CCC(C(C)(C)CC(C)(C)C)C=C3)c2)cc1.
What is the InChIKey of 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene?
The InChIKey is RSAPZEARZVREBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48/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/h11-20,22,30H,21,23-24H2,1-10H3.
What are the key properties of 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene?
1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene has a molecular weight of 456.76 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene is sourced from PubChem (CID 144946836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).