1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene

C81H72 — CID 23533034

IUPAC1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene
SMILESC(=C1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(C=C8CCCCC8)cc7)cc6)cc5)cc(-c5ccc(-c6ccc(-c7ccc(C=C8CCCCC8)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C81H72/c1-4-10-58(11-5-1)52-61-16-22-64(23-17-61)67-28-34-70(35-29-67)73-40-46-76(47-41-73)79-55-80(77-48-42-74(43-49-77)71-36-30-68(31-37-71)65-24-18-62(19-25-65)53-59-12-6-2-7-13-59)57-81(56-79)78-50-44-75(45-51-78)72-38-32-69(33-39-72)66-26-20-63(21-27-66)54-60-14-8-3-9-15-60/h16-57H,1-15H2
InChIKeyOGHOSYDXUSJTET-UHFFFAOYSA-N
MW1045.47 g/mol
LogP23.73
Rot. Bonds12

About 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene

1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene (PubChem CID 23533034) has the molecular formula C81H72 and a molecular weight of 1045.47 g/mol. Its IUPAC name is 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene
PubChem CID23533034
Molecular FormulaC81H72
Molecular Weight1045.47 g/mol
Exact Mass1044.56
IUPAC Name1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene
SMILESC(=C1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(C=C8CCCCC8)cc7)cc6)cc5)cc(-c5ccc(-c6ccc(-c7ccc(C=C8CCCCC8)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C81H72/c1-4-10-58(11-5-1)52-61-16-22-64(23-17-61)67-28-34-70(35-29-67)73-40-46-76(47-41-73)79-55-80(77-48-42-74(43-49-77)71-36-30-68(31-37-71)65-24-18-62(19-25-65)53-59-12-6-2-7-13-59)57-81(56-79)78-50-44-75(45-51-78)72-38-32-69(33-39-72)66-26-20-63(21-27-66)54-60-14-8-3-9-15-60/h16-57H,1-15H2
InChIKeyOGHOSYDXUSJTET-UHFFFAOYSA-N
XLogP23.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.47
LogP ≤ 523.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Benzo[a]pyrene
CID 2336
Pyrene
CID 31423
BENZ(a)ANTHRACENE
CID 5954
7,12-Dimethylbenz(a)anthracene
CID 6001
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Chrysene
CID 9171
1-Methylpyrene
CID 16932
Dibenzo(a,l)pyrene
CID 9119
M-Terphenyl
CID 7076
DIBENZ(a,h)ANTHRACENE
CID 5889
Fenbutatin oxide
CID 16683004

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene?
The IUPAC name of 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene (CID 23533034) is 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene.
What is the SMILES notation for 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene?
The canonical SMILES for 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene is C(=C1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(C=C8CCCCC8)cc7)cc6)cc5)cc(-c5ccc(-c6ccc(-c7ccc(C=C8CCCCC8)cc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene?
The InChIKey is OGHOSYDXUSJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H72/c1-4-10-58(11-5-1)52-61-16-22-64(23-17-61)67-28-34-70(35-29-67)73-40-46-76(47-41-73)79-55-80(77-48-42-74(43-49-77)71-36-30-68(31-37-71)65-24-18-62(19-25-65)53-59-12-6-2-7-13-59)57-81(56-79)78-50-44-75(45-51-78)72-38-32-69(33-39-72)66-26-20-63(21-27-66)54-60-14-8-3-9-15-60/h16-57H,1-15H2.
What are the key properties of 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene?
1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene has a molecular weight of 1045.47 g/mol, XLogP of 23.73, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-[4-[4-(cyclohexylidenemethyl)phenyl]phenyl]phenyl]benzene is sourced from PubChem (CID 23533034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).