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

C27H26ClNO — CID 21480681

IUPAC4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H26ClNO/c28-20-11-9-19(10-12-20)27(30)13-15-29(16-14-27)18-26-17-23(21-5-1-3-7-24(21)26)22-6-2-4-8-25(22)26/h1-12,23,30H,13-18H2
InChIKeyACXQRFXOYQDQJE-UHFFFAOYSA-N
MW415.96 g/mol
LogP5.46
Rot. Bonds3

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

4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol (PubChem CID 21480681) has the molecular formula C27H26ClNO and a molecular weight of 415.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
PubChem CID21480681
Molecular FormulaC27H26ClNO
Molecular Weight415.96 g/mol
Exact Mass415.17
IUPAC Name4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H26ClNO/c28-20-11-9-19(10-12-20)27(30)13-15-29(16-14-27)18-26-17-23(21-5-1-3-7-24(21)26)22-6-2-4-8-25(22)26/h1-12,23,30H,13-18H2
InChIKeyACXQRFXOYQDQJE-UHFFFAOYSA-N
XLogP5.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol (CID 21480681) is 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
The InChIKey is ACXQRFXOYQDQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO/c28-20-11-9-19(10-12-20)27(30)13-15-29(16-14-27)18-26-17-23(21-5-1-3-7-24(21)26)22-6-2-4-8-25(22)26/h1-12,23,30H,13-18H2.
What are the key properties of 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol has a molecular weight of 415.96 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol is sourced from PubChem (CID 21480681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).