(3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

C28H27Cl2NO — CID 19698685

IUPAC(3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESOC(c1ccc(Cl)c(Cl)c1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H27Cl2NO/c29-25-10-9-19(15-26(25)30)27(32)18-11-13-31(14-12-18)17-28-16-22(20-5-1-3-7-23(20)28)21-6-2-4-8-24(21)28/h1-10,15,18,22,27,32H,11-14,16-17H2
InChIKeyVEPZMSGRXBATMJ-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.57
Rot. Bonds4

About (3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

(3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (PubChem CID 19698685) has the molecular formula C28H27Cl2NO and a molecular weight of 464.44 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[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 Name(3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
PubChem CID19698685
Molecular FormulaC28H27Cl2NO
Molecular Weight464.44 g/mol
Exact Mass463.15
IUPAC Name(3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESOC(c1ccc(Cl)c(Cl)c1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H27Cl2NO/c29-25-10-9-19(15-26(25)30)27(32)18-11-13-31(14-12-18)17-28-16-22(20-5-1-3-7-23(20)28)21-6-2-4-8-24(21)28/h1-10,15,18,22,27,32H,11-14,16-17H2
InChIKeyVEPZMSGRXBATMJ-UHFFFAOYSA-N
XLogP6.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[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 (3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (CID 19698685) is (3,4-dichlorophenyl)-[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 (3,4-dichlorophenyl)-[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 (3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is OC(c1ccc(Cl)c(Cl)c1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[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 VEPZMSGRXBATMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO/c29-25-10-9-19(15-26(25)30)27(32)18-11-13-31(14-12-18)17-28-16-22(20-5-1-3-7-23(20)28)21-6-2-4-8-24(21)28/h1-10,15,18,22,27,32H,11-14,16-17H2.
What are the key properties of (3,4-dichlorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
(3,4-dichlorophenyl)-[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 464.44 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[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 19698685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).