9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene

C28H28 — CID 123560697

IUPAC9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene
SMILESCC=C(C=CCC)C1=C2C=CC=CC2C(c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H28/c1-4-6-11-21(5-2)27-23-12-7-9-14-25(23)28(22-18-16-20(3)17-19-22)26-15-10-8-13-24(26)27/h5-19,25,28H,4H2,1-3H3
InChIKeyHJCFCUWWZCQZTO-UHFFFAOYSA-N
MW364.53 g/mol
LogP7.55
Rot. Bonds4

About 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene

9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene (PubChem CID 123560697) has the molecular formula C28H28 and a molecular weight of 364.53 g/mol. Its IUPAC name is 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene.

Molecular Properties

Compound Name9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene
PubChem CID123560697
Molecular FormulaC28H28
Molecular Weight364.53 g/mol
Exact Mass364.22
IUPAC Name9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene
SMILESCC=C(C=CCC)C1=C2C=CC=CC2C(c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H28/c1-4-6-11-21(5-2)27-23-12-7-9-14-25(23)28(22-18-16-20(3)17-19-22)26-15-10-8-13-24(26)27/h5-19,25,28H,4H2,1-3H3
InChIKeyHJCFCUWWZCQZTO-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.55
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

10-but-1-enyl-9-methyl-4a,10a-dihydrophenanthrene
CID 123732290
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-(4-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144632071
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
5-methyl-12b,12c-dihydrobenzo[c]phenanthrene
CID 145204039
1-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-methylbenzene
CID 143750255
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline
CID 129282050
12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163454620
ethane;1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylbenzene
CID 165141604
5-(10-dibenzofuran-1-yl-8a,9-dihydroanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174288377
ethyl 4-(4aH-fluoren-9-yl)benzoate
CID 67613234
9-(2,6-difluorophenyl)-10-[7-[10-(2,6-difluorophenyl)-8a,9-dihydroanthracen-9-yl]-9H-fluoren-4-yl]anthracene
CID 168784180
5-chrysen-6-yl-2-(10-phenyl-8a,9-dihydroanthracen-9-yl)pyridine
CID 88943692

Frequently Asked Questions

What is the IUPAC name of 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene?
The IUPAC name of 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene (CID 123560697) is 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene.
What is the SMILES notation for 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene?
The canonical SMILES for 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene is CC=C(C=CCC)C1=C2C=CC=CC2C(c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene?
The InChIKey is HJCFCUWWZCQZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28/c1-4-6-11-21(5-2)27-23-12-7-9-14-25(23)28(22-18-16-20(3)17-19-22)26-15-10-8-13-24(26)27/h5-19,25,28H,4H2,1-3H3.
What are the key properties of 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene?
9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene has a molecular weight of 364.53 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hepta-2,4-dien-3-yl-10-(4-methylphenyl)-4a,10-dihydroanthracene is sourced from PubChem (CID 123560697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).