6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene

C44H36 — CID 12023823

IUPAC6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene
SMILESCC(C)(C)c1ccc2ccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c-2cc1
InChIInChI=1S/C44H36/c1-44(2,3)36-26-24-32-25-28-38(37(32)29-27-36)40-30-39(31-16-8-4-9-17-31)41(33-18-10-5-11-19-33)43(35-22-14-7-15-23-35)42(40)34-20-12-6-13-21-34/h4-30H,1-3H3
InChIKeyTXHNJDWFEIOFSP-UHFFFAOYSA-N
MW564.77 g/mol
LogP12.42
Rot. Bonds5

About 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene

6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene (PubChem CID 12023823) has the molecular formula C44H36 and a molecular weight of 564.77 g/mol. Its IUPAC name is 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene.

Molecular Properties

Compound Name6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene
PubChem CID12023823
Molecular FormulaC44H36
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene
SMILESCC(C)(C)c1ccc2ccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c-2cc1
InChIInChI=1S/C44H36/c1-44(2,3)36-26-24-32-25-28-38(37(32)29-27-36)40-30-39(31-16-8-4-9-17-31)41(33-18-10-5-11-19-33)43(35-22-14-7-15-23-35)42(40)34-20-12-6-13-21-34/h4-30H,1-3H3
InChIKeyTXHNJDWFEIOFSP-UHFFFAOYSA-N
XLogP12.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
2,3,4-tris(4-tert-butylphenyl)-1,5-bis[4-(1,2,2-triphenylethenyl)phenyl]benzene
CID 132596356
1-(4-tert-butylphenyl)-2-chloro-4-phenylbenzene
CID 176866089
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
2-(4-tert-butylphenyl)-4-phenylbenzene-1,3-diol
CID 22620601
4-[3-[3-(4-hydroxyphenyl)-2,4,5-triphenylphenyl]-2,5,6-triphenylphenyl]phenol
CID 135173030
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
2,7-ditert-butyl-9,9-dimethyl-4-[4-(2-phenylphenyl)phenyl]fluorene
CID 58986957
N-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline;N-[4-(2,3-diphenylphenyl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline;N-[4-[2-(2-methylphenyl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 158908130
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene?
The IUPAC name of 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene (CID 12023823) is 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene.
What is the SMILES notation for 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene?
The canonical SMILES for 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene is CC(C)(C)c1ccc2ccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c-2cc1.
What is the InChIKey of 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene?
The InChIKey is TXHNJDWFEIOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36/c1-44(2,3)36-26-24-32-25-28-38(37(32)29-27-36)40-30-39(31-16-8-4-9-17-31)41(33-18-10-5-11-19-33)43(35-22-14-7-15-23-35)42(40)34-20-12-6-13-21-34/h4-30H,1-3H3.
What are the key properties of 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene?
6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene has a molecular weight of 564.77 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene is sourced from PubChem (CID 12023823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).