phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

C28H29NO — CID 19698650

IUPACphenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESOC(c1ccccc1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H29NO/c30-27(20-8-2-1-3-9-20)21-14-16-29(17-15-21)19-28-18-24(22-10-4-6-12-25(22)28)23-11-5-7-13-26(23)28/h1-13,21,24,27,30H,14-19H2
InChIKeyBJWFUBWVTITVSH-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.27
Rot. Bonds4

About phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (PubChem CID 19698650) has the molecular formula C28H29NO and a molecular weight of 395.55 g/mol. Its IUPAC name is phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Namephenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
PubChem CID19698650
Molecular FormulaC28H29NO
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Namephenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESOC(c1ccccc1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H29NO/c30-27(20-8-2-1-3-9-20)21-14-16-29(17-15-21)19-28-18-24(22-10-4-6-12-25(22)28)23-11-5-7-13-26(23)28/h1-13,21,24,27,30H,14-19H2
InChIKeyBJWFUBWVTITVSH-UHFFFAOYSA-N
XLogP5.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The IUPAC name of phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (CID 19698650) is phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is OC(c1ccccc1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The InChIKey is BJWFUBWVTITVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO/c30-27(20-8-2-1-3-9-20)21-14-16-29(17-15-21)19-28-18-24(22-10-4-6-12-25(22)28)23-11-5-7-13-26(23)28/h1-13,21,24,27,30H,14-19H2.
What are the key properties of phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol has a molecular weight of 395.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 19698650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).