3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one

C27H30O — CID 172854895

IUPAC3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one
SMILESO=C1C(c2ccccc2)C2CC3CCCC4CCC(C43)C2C1c1ccccc1
InChIInChI=1S/C27H30O/c28-27-24(17-8-3-1-4-9-17)22-16-20-13-7-12-19-14-15-21(23(19)20)26(22)25(27)18-10-5-2-6-11-18/h1-6,8-11,19-26H,7,12-16H2
InChIKeyHYBJLJKIKLJJLH-UHFFFAOYSA-N
MW370.54 g/mol
LogP6.22
Rot. Bonds2

About 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one

3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one (PubChem CID 172854895) has the molecular formula C27H30O and a molecular weight of 370.54 g/mol. Its IUPAC name is 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one.

Molecular Properties

Compound Name3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one
PubChem CID172854895
Molecular FormulaC27H30O
Molecular Weight370.54 g/mol
Exact Mass370.23
IUPAC Name3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one
SMILESO=C1C(c2ccccc2)C2CC3CCCC4CCC(C43)C2C1c1ccccc1
InChIInChI=1S/C27H30O/c28-27-24(17-8-3-1-4-9-17)22-16-20-13-7-12-19-14-15-21(23(19)20)26(22)25(27)18-10-5-2-6-11-18/h1-6,8-11,19-26H,7,12-16H2
InChIKeyHYBJLJKIKLJJLH-UHFFFAOYSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one?
The IUPAC name of 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one (CID 172854895) is 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one.
What is the SMILES notation for 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one?
The canonical SMILES for 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one is O=C1C(c2ccccc2)C2CC3CCCC4CCC(C43)C2C1c1ccccc1.
What is the InChIKey of 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one?
The InChIKey is HYBJLJKIKLJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O/c28-27-24(17-8-3-1-4-9-17)22-16-20-13-7-12-19-14-15-21(23(19)20)26(22)25(27)18-10-5-2-6-11-18/h1-6,8-11,19-26H,7,12-16H2.
What are the key properties of 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one?
3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one has a molecular weight of 370.54 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyltetracyclo[6.6.1.02,6.012,15]pentadecan-4-one is sourced from PubChem (CID 172854895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).