1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene

C48H40 — CID 172627543

IUPAC1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene
SMILESC=C/C=C(\C=C)c1c(C2=CCCC=C2)cccc1-c1ccc(-c2c(C3=CCCC=C3)ccc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C48H40/c1-3-18-35(4-2)46-42(36-19-9-5-10-20-36)27-17-28-43(46)39-29-31-41(32-30-39)48-45(38-23-13-7-14-24-38)34-33-44(37-21-11-6-12-22-37)47(48)40-25-15-8-16-26-40/h3-4,6,8-9,11-13,15-34H,1-2,5,7,10,14H2/b35-18+
InChIKeySDQSQUPSCFYBJY-MWBNBJEGSA-N
MW616.85 g/mol
LogP13.58
Rot. Bonds9

About 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene

1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene (PubChem CID 172627543) has the molecular formula C48H40 and a molecular weight of 616.85 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene
PubChem CID172627543
Molecular FormulaC48H40
Molecular Weight616.85 g/mol
Exact Mass616.31
IUPAC Name1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene
SMILESC=C/C=C(\C=C)c1c(C2=CCCC=C2)cccc1-c1ccc(-c2c(C3=CCCC=C3)ccc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C48H40/c1-3-18-35(4-2)46-42(36-19-9-5-10-20-36)27-17-28-43(46)39-29-31-41(32-30-39)48-45(38-23-13-7-14-24-38)34-33-44(37-21-11-6-12-22-37)47(48)40-25-15-8-16-26-40/h3-4,6,8-9,11-13,15-34H,1-2,5,7,10,14H2/b35-18+
InChIKeySDQSQUPSCFYBJY-MWBNBJEGSA-N
XLogP13.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697
CID 177000671
CID 177000671
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
2-(2-cyclohexa-1,5-dien-1-ylphenyl)-7-(2-phenylphenyl)fluoren-9-one
CID 129170615
8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene
CID 145376392
(2E)-N-[(2-cyclohexa-1,5-dien-1-ylphenyl)methyl]-2-ethenylpenta-2,4-dien-1-amine
CID 143436432
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
(Z)-1-(3-chlorophenyl)-3-(4-cyclohexa-1,5-dien-1-yl-3-phenylphenyl)prop-1-en-1-amine
CID 175619830
2-[3-(3-cyclohexa-1,5-dien-1-yl-2,4,5-triphenylphenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168932734
N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 145117481
cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane
CID 143539811

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene (CID 172627543) is 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene is C=C/C=C(\C=C)c1c(C2=CCCC=C2)cccc1-c1ccc(-c2c(C3=CCCC=C3)ccc(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene?
The InChIKey is SDQSQUPSCFYBJY-MWBNBJEGSA-N. The full InChI is InChI=1S/C48H40/c1-3-18-35(4-2)46-42(36-19-9-5-10-20-36)27-17-28-43(46)39-29-31-41(32-30-39)48-45(38-23-13-7-14-24-38)34-33-44(37-21-11-6-12-22-37)47(48)40-25-15-8-16-26-40/h3-4,6,8-9,11-13,15-34H,1-2,5,7,10,14H2/b35-18+.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene?
1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene has a molecular weight of 616.85 g/mol, XLogP of 13.58, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene is sourced from PubChem (CID 172627543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).