bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate

C39H30O3 — CID 157175757

IUPACbis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.O=C([O-])[O-]
InChIInChI=1S/2C19H15.CH2O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3)4/h2*1-15H;(H2,2,3,4)/q2*+1;/p-2
InChIKeyANZDXJKPGGRXNN-UHFFFAOYSA-L
MW546.67 g/mol
LogP7.19
Rot. Bonds4

About bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate

bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate (PubChem CID 157175757) has the molecular formula C39H30O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate.

Molecular Properties

Compound Namebis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate
PubChem CID157175757
Molecular FormulaC39H30O3
Molecular Weight546.67 g/mol
Exact Mass546.22
IUPAC Namebis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.O=C([O-])[O-]
InChIInChI=1S/2C19H15.CH2O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3)4/h2*1-15H;(H2,2,3,4)/q2*+1;/p-2
InChIKeyANZDXJKPGGRXNN-UHFFFAOYSA-L
XLogP7.19
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide
CID 139978314
CID 139104503
CID 139104503
cerium(3+) tribenzoate
CID 6452877
dizinc;benzoate;hydroxide
CID 157317749
barium(2+) benzoate
CID 22608800
azanium benzoate
CID 15830
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
calcium dibenzoate
CID 90470399
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421

Frequently Asked Questions

What is the IUPAC name of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate?
The IUPAC name of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate (CID 157175757) is bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate.
What is the SMILES notation for bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate?
The canonical SMILES for bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.O=C([O-])[O-].
What is the InChIKey of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate?
The InChIKey is ANZDXJKPGGRXNN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H15.CH2O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3)4/h2*1-15H;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate?
bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate has a molecular weight of 546.67 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate is sourced from PubChem (CID 157175757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).