5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene

C52H48 — CID 10604517

IUPAC5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
SMILESCc1ccccc1/C=C/c1cc2c(/C=C/c3ccccc3C)cc1CCc1cc(/C=C/c3ccccc3C)c(cc1/C=C/c1ccccc1C)CC2
InChIInChI=1S/C52H48/c1-37-13-5-9-17-41(37)21-25-45-33-50-31-32-52-36-47(27-23-43-19-11-7-15-39(43)3)51(35-48(52)28-24-44-20-12-8-16-40(44)4)30-29-49(45)34-46(50)26-22-42-18-10-6-14-38(42)2/h5-28,33-36H,29-32H2,1-4H3/b25-21+,26-22+,27-23+,28-24+
InChIKeyGMCMDVPDJBRSAM-OBCUGYALSA-N
MW672.96 g/mol
LogP13.49
Rot. Bonds8

About 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene

5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene (PubChem CID 10604517) has the molecular formula C52H48 and a molecular weight of 672.96 g/mol. Its IUPAC name is 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene.

Molecular Properties

Compound Name5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
PubChem CID10604517
Molecular FormulaC52H48
Molecular Weight672.96 g/mol
Exact Mass672.38
IUPAC Name5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
SMILESCc1ccccc1/C=C/c1cc2c(/C=C/c3ccccc3C)cc1CCc1cc(/C=C/c3ccccc3C)c(cc1/C=C/c1ccccc1C)CC2
InChIInChI=1S/C52H48/c1-37-13-5-9-17-41(37)21-25-45-33-50-31-32-52-36-47(27-23-43-19-11-7-15-39(43)3)51(35-48(52)28-24-44-20-12-8-16-40(44)4)30-29-49(45)34-46(50)26-22-42-18-10-6-14-38(42)2/h5-28,33-36H,29-32H2,1-4H3/b25-21+,26-22+,27-23+,28-24+
InChIKeyGMCMDVPDJBRSAM-OBCUGYALSA-N
XLogP13.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene with MolForge

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Related Compounds

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CID 156631017
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CID 143283238

Frequently Asked Questions

What is the IUPAC name of 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
The IUPAC name of 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene (CID 10604517) is 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene.
What is the SMILES notation for 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
The canonical SMILES for 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene is Cc1ccccc1/C=C/c1cc2c(/C=C/c3ccccc3C)cc1CCc1cc(/C=C/c3ccccc3C)c(cc1/C=C/c1ccccc1C)CC2.
What is the InChIKey of 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
The InChIKey is GMCMDVPDJBRSAM-OBCUGYALSA-N. The full InChI is InChI=1S/C52H48/c1-37-13-5-9-17-41(37)21-25-45-33-50-31-32-52-36-47(27-23-43-19-11-7-15-39(43)3)51(35-48(52)28-24-44-20-12-8-16-40(44)4)30-29-49(45)34-46(50)26-22-42-18-10-6-14-38(42)2/h5-28,33-36H,29-32H2,1-4H3/b25-21+,26-22+,27-23+,28-24+.
What are the key properties of 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene?
5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene has a molecular weight of 672.96 g/mol, XLogP of 13.49, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,13,15-tetrakis[(E)-2-(2-methylphenyl)ethenyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene is sourced from PubChem (CID 10604517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).