2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene

C52H37- — CID 159069491

IUPAC2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene
SMILESC1=C[C-](c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)C=CC1.c1ccc(-c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C26H19.C26H18/c2*1-3-7-19(8-4-1)21-13-15-25-23(17-21)11-12-24-18-22(14-16-26(24)25)20-9-5-2-6-10-20/h1,3-18H,2H2;1-18H/q-1;
InChIKeyJZLSMQUVGPDCCX-UHFFFAOYSA-N
MW661.87 g/mol
LogP14.43
Rot. Bonds4

About 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene

2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene (PubChem CID 159069491) has the molecular formula C52H37- and a molecular weight of 661.87 g/mol. Its IUPAC name is 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene.

Molecular Properties

Compound Name2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene
PubChem CID159069491
Molecular FormulaC52H37-
Molecular Weight661.87 g/mol
Exact Mass661.29
IUPAC Name2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene
SMILESC1=C[C-](c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)C=CC1.c1ccc(-c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C26H19.C26H18/c2*1-3-7-19(8-4-1)21-13-15-25-23(17-21)11-12-24-18-22(14-16-26(24)25)20-9-5-2-6-10-20/h1,3-18H,2H2;1-18H/q-1;
InChIKeyJZLSMQUVGPDCCX-UHFFFAOYSA-N
XLogP14.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene?
The IUPAC name of 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene (CID 159069491) is 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene.
What is the SMILES notation for 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene?
The canonical SMILES for 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene is C1=C[C-](c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)C=CC1.c1ccc(-c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)cc1.
What is the InChIKey of 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene?
The InChIKey is JZLSMQUVGPDCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19.C26H18/c2*1-3-7-19(8-4-1)21-13-15-25-23(17-21)11-12-24-18-22(14-16-26(24)25)20-9-5-2-6-10-20/h1,3-18H,2H2;1-18H/q-1;.
What are the key properties of 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene?
2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene has a molecular weight of 661.87 g/mol, XLogP of 14.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene is sourced from PubChem (CID 159069491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).