(6E)-6-benzylidene-1H-phenanthren-1-ylium

C21H15+ — CID 177467251

IUPAC(6E)-6-benzylidene-1H-phenanthren-1-ylium
SMILESC1=C[CH+]c2ccc3cc/c(=C\c4ccccc4)cc3c2=C1
InChIInChI=1S/C21H15/c1-2-6-16(7-3-1)14-17-10-11-19-13-12-18-8-4-5-9-20(18)21(19)15-17/h1-15H/q+1/b17-14+
InChIKeyROQPSJIIKLJWRH-SAPNQHFASA-N
MW267.35 g/mol
LogP3.57
Rot. Bonds1

About (6E)-6-benzylidene-1H-phenanthren-1-ylium

(6E)-6-benzylidene-1H-phenanthren-1-ylium (PubChem CID 177467251) has the molecular formula C21H15+ and a molecular weight of 267.35 g/mol. Its IUPAC name is (6E)-6-benzylidene-1H-phenanthren-1-ylium.

Molecular Properties

Compound Name(6E)-6-benzylidene-1H-phenanthren-1-ylium
PubChem CID177467251
Molecular FormulaC21H15+
Molecular Weight267.35 g/mol
Exact Mass267.12
IUPAC Name(6E)-6-benzylidene-1H-phenanthren-1-ylium
SMILESC1=C[CH+]c2ccc3cc/c(=C\c4ccccc4)cc3c2=C1
InChIInChI=1S/C21H15/c1-2-6-16(7-3-1)14-17-10-11-19-13-12-18-8-4-5-9-20(18)21(19)15-17/h1-15H/q+1/b17-14+
InChIKeyROQPSJIIKLJWRH-SAPNQHFASA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 13046590
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CID 151830839
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3-[(Z)-2-phenylethenyl]chrysene
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2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
CID 13128318
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CID 141308479

Frequently Asked Questions

What is the IUPAC name of (6E)-6-benzylidene-1H-phenanthren-1-ylium?
The IUPAC name of (6E)-6-benzylidene-1H-phenanthren-1-ylium (CID 177467251) is (6E)-6-benzylidene-1H-phenanthren-1-ylium.
What is the SMILES notation for (6E)-6-benzylidene-1H-phenanthren-1-ylium?
The canonical SMILES for (6E)-6-benzylidene-1H-phenanthren-1-ylium is C1=C[CH+]c2ccc3cc/c(=C\c4ccccc4)cc3c2=C1.
What is the InChIKey of (6E)-6-benzylidene-1H-phenanthren-1-ylium?
The InChIKey is ROQPSJIIKLJWRH-SAPNQHFASA-N. The full InChI is InChI=1S/C21H15/c1-2-6-16(7-3-1)14-17-10-11-19-13-12-18-8-4-5-9-20(18)21(19)15-17/h1-15H/q+1/b17-14+.
What are the key properties of (6E)-6-benzylidene-1H-phenanthren-1-ylium?
(6E)-6-benzylidene-1H-phenanthren-1-ylium has a molecular weight of 267.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-benzylidene-1H-phenanthren-1-ylium is sourced from PubChem (CID 177467251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).