2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile

C39H46N2 — CID 22990798

IUPAC2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile
SMILESCCCCCCCCC(C#N)(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C39H46N2/c1-2-3-4-5-6-14-26-39(31-40,35-18-8-7-9-19-35)27-15-28-41-29-24-34(25-30-41)38-36-20-12-10-16-32(36)22-23-33-17-11-13-21-37(33)38/h7-13,16-23H,2-6,14-15,24-30H2,1H3
InChIKeyWWAQIQWKYDEUAO-UHFFFAOYSA-N
MW542.81 g/mol
LogP10.06
Rot. Bonds12

About 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile

2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile (PubChem CID 22990798) has the molecular formula C39H46N2 and a molecular weight of 542.81 g/mol. Its IUPAC name is 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile.

Molecular Properties

Compound Name2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile
PubChem CID22990798
Molecular FormulaC39H46N2
Molecular Weight542.81 g/mol
Exact Mass542.37
IUPAC Name2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile
SMILESCCCCCCCCC(C#N)(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C39H46N2/c1-2-3-4-5-6-14-26-39(31-40,35-18-8-7-9-19-35)27-15-28-41-29-24-34(25-30-41)38-36-20-12-10-16-32(36)22-23-33-17-11-13-21-37(33)38/h7-13,16-23H,2-6,14-15,24-30H2,1H3
InChIKeyWWAQIQWKYDEUAO-UHFFFAOYSA-N
XLogP10.06
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile?
The IUPAC name of 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile (CID 22990798) is 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile.
What is the SMILES notation for 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile?
The canonical SMILES for 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile is CCCCCCCCC(C#N)(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile?
The InChIKey is WWAQIQWKYDEUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2/c1-2-3-4-5-6-14-26-39(31-40,35-18-8-7-9-19-35)27-15-28-41-29-24-34(25-30-41)38-36-20-12-10-16-32(36)22-23-33-17-11-13-21-37(33)38/h7-13,16-23H,2-6,14-15,24-30H2,1H3.
What are the key properties of 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile?
2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile has a molecular weight of 542.81 g/mol, XLogP of 10.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]decanenitrile is sourced from PubChem (CID 22990798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).