1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene

C46H38 — CID 140865930

IUPAC1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C46H38/c1-46(2,3)39-31-29-38(30-32-39)45-43(36-25-15-7-16-26-36)41(34-21-11-5-12-22-34)40(33-19-9-4-10-20-33)42(35-23-13-6-14-24-35)44(45)37-27-17-8-18-28-37/h4-32H,1-3H3
InChIKeyKRTLHGLYMRVTQG-UHFFFAOYSA-N
MW590.81 g/mol
LogP12.99
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene

1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene (PubChem CID 140865930) has the molecular formula C46H38 and a molecular weight of 590.81 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
PubChem CID140865930
Molecular FormulaC46H38
Molecular Weight590.81 g/mol
Exact Mass590.30
IUPAC Name1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C46H38/c1-46(2,3)39-31-29-38(30-32-39)45-43(36-25-15-7-16-26-36)41(34-21-11-5-12-22-34)40(33-19-9-4-10-20-33)42(35-23-13-6-14-24-35)44(45)37-27-17-8-18-28-37/h4-32H,1-3H3
InChIKeyKRTLHGLYMRVTQG-UHFFFAOYSA-N
XLogP12.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene
CID 12023823
3-(4-tert-butylphenyl)-2-phenyl-1H-indole
CID 12065981
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
2-(4-tert-butylphenyl)-4-phenylbenzene-1,3-diol
CID 22620601
1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
N-(4-tert-butylphenyl)-N-methyl-4-phenylaniline
CID 70891344
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
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
5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426455
5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 156546852

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene?
The IUPAC name of 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene (CID 140865930) is 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene?
The canonical SMILES for 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene is CC(C)(C)c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene?
The InChIKey is KRTLHGLYMRVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38/c1-46(2,3)39-31-29-38(30-32-39)45-43(36-25-15-7-16-26-36)41(34-21-11-5-12-22-34)40(33-19-9-4-10-20-33)42(35-23-13-6-14-24-35)44(45)37-27-17-8-18-28-37/h4-32H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene?
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene has a molecular weight of 590.81 g/mol, XLogP of 12.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene is sourced from PubChem (CID 140865930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).