9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene

C38H32 — CID 123534233

IUPAC9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
SMILESC1=CCC(C2=CC(C3=CCCC=C3)CC(c3c4ccccc4c(-c4ccccc4)c4ccccc34)=C2)C=C1
InChIInChI=1S/C38H32/c1-4-14-27(15-5-1)30-24-31(28-16-6-2-7-17-28)26-32(25-30)38-35-22-12-10-20-33(35)37(29-18-8-3-9-19-29)34-21-11-13-23-36(34)38/h1,3-6,8-14,16-25,27,31H,2,7,15,26H2
InChIKeyXWGXKRMTCBCERG-UHFFFAOYSA-N
MW488.67 g/mol
LogP10.40
Rot. Bonds4

About 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene

9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene (PubChem CID 123534233) has the molecular formula C38H32 and a molecular weight of 488.67 g/mol. Its IUPAC name is 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene.

Molecular Properties

Compound Name9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
PubChem CID123534233
Molecular FormulaC38H32
Molecular Weight488.67 g/mol
Exact Mass488.25
IUPAC Name9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
SMILESC1=CCC(C2=CC(C3=CCCC=C3)CC(c3c4ccccc4c(-c4ccccc4)c4ccccc34)=C2)C=C1
InChIInChI=1S/C38H32/c1-4-14-27(15-5-1)30-24-31(28-16-6-2-7-17-28)26-32(25-30)38-35-22-12-10-20-33(35)37(29-18-8-3-9-19-29)34-21-11-13-23-36(34)38/h1,3-6,8-14,16-25,27,31H,2,7,15,26H2
InChIKeyXWGXKRMTCBCERG-UHFFFAOYSA-N
XLogP10.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-2,3-dihydroanthracene
CID 123176490
3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene
CID 143743279
4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene
CID 88558351
2-bromo-4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)quinazoline
CID 166859951
2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 174330295
5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole
CID 143963714
2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
CID 89144491
16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123283648
[3-(5-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]benzene
CID 123713817
2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)-9H-carbazole
CID 135143516

Frequently Asked Questions

What is the IUPAC name of 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene?
The IUPAC name of 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene (CID 123534233) is 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene.
What is the SMILES notation for 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene?
The canonical SMILES for 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene is C1=CCC(C2=CC(C3=CCCC=C3)CC(c3c4ccccc4c(-c4ccccc4)c4ccccc34)=C2)C=C1.
What is the InChIKey of 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene?
The InChIKey is XWGXKRMTCBCERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32/c1-4-14-27(15-5-1)30-24-31(28-16-6-2-7-17-28)26-32(25-30)38-35-22-12-10-20-33(35)37(29-18-8-3-9-19-29)34-21-11-13-23-36(34)38/h1,3-6,8-14,16-25,27,31H,2,7,15,26H2.
What are the key properties of 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene?
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene has a molecular weight of 488.67 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene is sourced from PubChem (CID 123534233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).