1-nona-2,4,7-trien-3-yl-3-phenylbenzene

C21H22 — CID 123251128

IUPAC1-nona-2,4,7-trien-3-yl-3-phenylbenzene
SMILESCC=CCC=CC(=CC)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H22/c1-3-5-6-8-12-18(4-2)20-15-11-16-21(17-20)19-13-9-7-10-14-19/h3-5,7-17H,6H2,1-2H3
InChIKeyCHSSHLKGKDKAMY-UHFFFAOYSA-N
MW274.41 g/mol
LogP6.28
Rot. Bonds5

About 1-nona-2,4,7-trien-3-yl-3-phenylbenzene

1-nona-2,4,7-trien-3-yl-3-phenylbenzene (PubChem CID 123251128) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-nona-2,4,7-trien-3-yl-3-phenylbenzene.

Molecular Properties

Compound Name1-nona-2,4,7-trien-3-yl-3-phenylbenzene
PubChem CID123251128
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-nona-2,4,7-trien-3-yl-3-phenylbenzene
SMILESCC=CCC=CC(=CC)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H22/c1-3-5-6-8-12-18(4-2)20-15-11-16-21(17-20)19-13-9-7-10-14-19/h3-5,7-17H,6H2,1-2H3
InChIKeyCHSSHLKGKDKAMY-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
1-[3-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]phenyl]-3-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]phenyl]-5-phenylbenzene
CID 143388720
1-ethyl-3-[3-[3-[3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenyl]phenyl]phenyl]benzene
CID 142394585
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
ethane;1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylbenzene
CID 165141604
ethanamine;(4Z,6E)-2-methyl-6-(3-phenylphenyl)octa-4,6-dien-3-imine
CID 145274981
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
N-(4-hexa-2,4-dien-3-ylphenyl)-4-(3-phenylphenyl)aniline
CID 123475710
ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 144577717
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590

Frequently Asked Questions

What is the IUPAC name of 1-nona-2,4,7-trien-3-yl-3-phenylbenzene?
The IUPAC name of 1-nona-2,4,7-trien-3-yl-3-phenylbenzene (CID 123251128) is 1-nona-2,4,7-trien-3-yl-3-phenylbenzene.
What is the SMILES notation for 1-nona-2,4,7-trien-3-yl-3-phenylbenzene?
The canonical SMILES for 1-nona-2,4,7-trien-3-yl-3-phenylbenzene is CC=CCC=CC(=CC)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-nona-2,4,7-trien-3-yl-3-phenylbenzene?
The InChIKey is CHSSHLKGKDKAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-3-5-6-8-12-18(4-2)20-15-11-16-21(17-20)19-13-9-7-10-14-19/h3-5,7-17H,6H2,1-2H3.
What are the key properties of 1-nona-2,4,7-trien-3-yl-3-phenylbenzene?
1-nona-2,4,7-trien-3-yl-3-phenylbenzene has a molecular weight of 274.41 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nona-2,4,7-trien-3-yl-3-phenylbenzene is sourced from PubChem (CID 123251128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).