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

C28H31N2O3S- — CID 21480714

IUPAC4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane
SMILESCNS(=O)[O-].OC1(c2ccccc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H27NO.CH5NO2S/c29-27(20-8-2-1-3-9-20)14-16-28(17-15-27)19-26-18-23(21-10-4-6-12-24(21)26)22-11-5-7-13-25(22)26;1-2-5(3)4/h1-13,23,29H,14-19H2;2H,1H3,(H,3,4)/p-1
InChIKeyYMMLGYDDHMJPSH-UHFFFAOYSA-M
MW475.63 g/mol
LogP3.81
Rot. Bonds4

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

4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane (PubChem CID 21480714) has the molecular formula C28H31N2O3S- and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane.

Molecular Properties

Compound Name4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane
PubChem CID21480714
Molecular FormulaC28H31N2O3S-
Molecular Weight475.63 g/mol
Exact Mass475.21
IUPAC Name4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane
SMILESCNS(=O)[O-].OC1(c2ccccc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H27NO.CH5NO2S/c29-27(20-8-2-1-3-9-20)14-16-28(17-15-27)19-26-18-23(21-10-4-6-12-24(21)26)22-11-5-7-13-25(22)26;1-2-5(3)4/h1-13,23,29H,14-19H2;2H,1H3,(H,3,4)/p-1
InChIKeyYMMLGYDDHMJPSH-UHFFFAOYSA-M
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane with MolForge

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Related Compounds

(4-Fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 20083383
1-(1-Tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 21480608
4-(4-Fluorophenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
CID 21480683
(R)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 57020825
(S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 67753093
(3-Methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 19698642
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
(4-Methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 19698678
4-Phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
CID 21480588
4-Benzyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
CID 21480590
4-(2-Phenylphenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
CID 21480635
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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane?
The IUPAC name of 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane (CID 21480714) is 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane.
What is the SMILES notation for 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane?
The canonical SMILES for 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane is CNS(=O)[O-].OC1(c2ccccc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane?
The InChIKey is YMMLGYDDHMJPSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27NO.CH5NO2S/c29-27(20-8-2-1-3-9-20)14-16-28(17-15-27)19-26-18-23(21-10-4-6-12-24(21)26)22-11-5-7-13-25(22)26;1-2-5(3)4/h1-13,23,29H,14-19H2;2H,1H3,(H,3,4)/p-1.
What are the key properties of 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane?
4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane has a molecular weight of 475.63 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane is sourced from PubChem (CID 21480714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).