3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene

C28H24 — CID 123966745

IUPAC3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene
SMILESCc1ccc(C2=CC=CCC2)cc1Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C28H24/c1-20-11-13-25(22-7-3-2-4-8-22)19-26(20)17-21-12-14-24-16-15-23-9-5-6-10-27(23)28(24)18-21/h2-3,5-7,9-16,18-19H,4,8,17H2,1H3
InChIKeyHHSQVLQZFRSKLA-UHFFFAOYSA-N
MW360.50 g/mol
LogP7.63
Rot. Bonds3

About 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene

3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene (PubChem CID 123966745) has the molecular formula C28H24 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene.

Molecular Properties

Compound Name3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene
PubChem CID123966745
Molecular FormulaC28H24
Molecular Weight360.50 g/mol
Exact Mass360.19
IUPAC Name3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene
SMILESCc1ccc(C2=CC=CCC2)cc1Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C28H24/c1-20-11-13-25(22-7-3-2-4-8-22)19-26(20)17-21-12-14-24-16-15-23-9-5-6-10-27(23)28(24)18-21/h2-3,5-7,9-16,18-19H,4,8,17H2,1H3
InChIKeyHHSQVLQZFRSKLA-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-6-methylnaphthalene
CID 143516751
2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene
CID 129266980
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 156558064
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
2-[(2,5-dimethylphenyl)methyl]naphthalene
CID 101429734
4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene
CID 142473999
3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene
CID 123325766
4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene
CID 123459591
1-cyclohexa-1,3-dien-1-yl-4-[2-(4-phenylphenyl)propyl]benzene
CID 145340700
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
6-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163460891

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene?
The IUPAC name of 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene (CID 123966745) is 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene.
What is the SMILES notation for 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene?
The canonical SMILES for 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene is Cc1ccc(C2=CC=CCC2)cc1Cc1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene?
The InChIKey is HHSQVLQZFRSKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24/c1-20-11-13-25(22-7-3-2-4-8-22)19-26(20)17-21-12-14-24-16-15-23-9-5-6-10-27(23)28(24)18-21/h2-3,5-7,9-16,18-19H,4,8,17H2,1H3.
What are the key properties of 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene?
3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene has a molecular weight of 360.50 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene is sourced from PubChem (CID 123966745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).