5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

C27H22 — CID 163494691

IUPAC5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
SMILESc1ccc(-c2ccc3c(c2)CCCc2cc(-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C27H22/c1-3-8-20(9-4-1)22-14-16-26-24(18-22)12-7-13-25-19-23(15-17-27(25)26)21-10-5-2-6-11-21/h1-6,8-11,14-19H,7,12-13H2
InChIKeyCPRJMAYRMWDIKC-UHFFFAOYSA-N
MW346.47 g/mol
LogP7.18
Rot. Bonds2

About 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene (PubChem CID 163494691) has the molecular formula C27H22 and a molecular weight of 346.47 g/mol. Its IUPAC name is 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene.

Molecular Properties

Compound Name5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
PubChem CID163494691
Molecular FormulaC27H22
Molecular Weight346.47 g/mol
Exact Mass346.17
IUPAC Name5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
SMILESc1ccc(-c2ccc3c(c2)CCCc2cc(-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C27H22/c1-3-8-20(9-4-1)22-14-16-26-24(18-22)12-7-13-25-19-23(15-17-27(25)26)21-10-5-2-6-11-21/h1-6,8-11,14-19H,7,12-13H2
InChIKeyCPRJMAYRMWDIKC-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The IUPAC name of 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene (CID 163494691) is 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene.
What is the SMILES notation for 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The canonical SMILES for 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene is c1ccc(-c2ccc3c(c2)CCCc2cc(-c4ccccc4)ccc2-3)cc1.
What is the InChIKey of 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The InChIKey is CPRJMAYRMWDIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22/c1-3-8-20(9-4-1)22-14-16-26-24(18-22)12-7-13-25-19-23(15-17-27(25)26)21-10-5-2-6-11-21/h1-6,8-11,14-19H,7,12-13H2.
What are the key properties of 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene has a molecular weight of 346.47 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene is sourced from PubChem (CID 163494691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).