1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one

C35H41NO — CID 14677737

IUPAC1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCCN2CCC(=C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C35H41NO/c1-35(2,3)30-19-17-28(18-20-30)33(37)14-8-9-23-36-24-21-29(22-25-36)34-31-12-6-4-10-26(31)15-16-27-11-5-7-13-32(27)34/h4-7,10-13,17-20H,8-9,14-16,21-25H2,1-3H3
InChIKeyCBJSDWMAFAMRET-UHFFFAOYSA-N
MW491.72 g/mol
LogP8.03
Rot. Bonds6

About 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one

1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one (PubChem CID 14677737) has the molecular formula C35H41NO and a molecular weight of 491.72 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one
PubChem CID14677737
Molecular FormulaC35H41NO
Molecular Weight491.72 g/mol
Exact Mass491.32
IUPAC Name1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCCN2CCC(=C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C35H41NO/c1-35(2,3)30-19-17-28(18-20-30)33(37)14-8-9-23-36-24-21-29(22-25-36)34-31-12-6-4-10-26(31)15-16-27-11-5-7-13-32(27)34/h4-7,10-13,17-20H,8-9,14-16,21-25H2,1-3H3
InChIKeyCBJSDWMAFAMRET-UHFFFAOYSA-N
XLogP8.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one (CID 14677737) is 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one is CC(C)(C)c1ccc(C(=O)CCCCN2CCC(=C3c4ccccc4CCc4ccccc43)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one?
The InChIKey is CBJSDWMAFAMRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO/c1-35(2,3)30-19-17-28(18-20-30)33(37)14-8-9-23-36-24-21-29(22-25-36)34-31-12-6-4-10-26(31)15-16-27-11-5-7-13-32(27)34/h4-7,10-13,17-20H,8-9,14-16,21-25H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one?
1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one has a molecular weight of 491.72 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 14677737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).