1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene

C27H19Cl — CID 118041833

IUPAC1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene
SMILESClCc1cccc(-c2cccc3c2ccc2c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H19Cl/c28-18-19-7-4-10-21(17-19)23-12-6-14-25-24-13-5-11-22(20-8-2-1-3-9-20)26(24)15-16-27(23)25/h1-17H,18H2
InChIKeySQUYYAIEMWMJOF-UHFFFAOYSA-N
MW378.90 g/mol
LogP8.07
Rot. Bonds3

About 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene

1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene (PubChem CID 118041833) has the molecular formula C27H19Cl and a molecular weight of 378.90 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene
PubChem CID118041833
Molecular FormulaC27H19Cl
Molecular Weight378.90 g/mol
Exact Mass378.12
IUPAC Name1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene
SMILESClCc1cccc(-c2cccc3c2ccc2c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H19Cl/c28-18-19-7-4-10-21(17-19)23-12-6-14-25-24-13-5-11-22(20-8-2-1-3-9-20)26(24)15-16-27(23)25/h1-17H,18H2
InChIKeySQUYYAIEMWMJOF-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.90
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 154200768
2-(chloromethyl)azulene
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CID 170778741
5-(chloromethyl)-2-phenylaniline
CID 89208885
2-bromo-4-(chloromethyl)-1-phenylbenzene
CID 174628158
4-benzo[a]anthracen-11-yl-11-(11-benzo[a]anthracen-11-ylbenzo[a]anthracen-4-yl)benzo[a]anthracene;4-naphthalen-1-yl-11-[4-[4-(4-naphthalen-1-ylbenzo[a]anthracen-11-yl)benzo[a]anthracen-11-yl]benzo[a]anthracen-11-yl]benzo[a]anthracene;4-phenyl-11-[4-[4-(4-phenylbenzo[a]anthracen-11-yl)benzo[a]anthracen-11-yl]benzo[a]anthracen-11-yl]benzo[a]anthracene
CID 159785765
2-naphthalen-1-yl-9,10-bis(2-phenylphenyl)anthracene
CID 157347994
2-naphthalen-1-yl-7-(3-naphthalen-1-ylphenyl)-9,10-diphenylphenanthrene
CID 59638737
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
1-phenylphenanthrene;pyrazine
CID 175377735
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene (CID 118041833) is 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene is ClCc1cccc(-c2cccc3c2ccc2c(-c4ccccc4)cccc23)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene?
The InChIKey is SQUYYAIEMWMJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl/c28-18-19-7-4-10-21(17-19)23-12-6-14-25-24-13-5-11-22(20-8-2-1-3-9-20)26(24)15-16-27(23)25/h1-17H,18H2.
What are the key properties of 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene?
1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene has a molecular weight of 378.90 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene is sourced from PubChem (CID 118041833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).