1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine

C29H45F2N — CID 166907449

IUPAC1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
SMILESC=C(C)C(C(=C)C)=C(C)C(C/C=C/C=C(CCCN1CCCCC1)\C(F)=C\F)C(C)(C)C
InChIInChI=1S/C29H45F2N/c1-22(2)28(23(3)4)24(5)26(29(6,7)8)17-11-10-15-25(27(31)21-30)16-14-20-32-18-12-9-13-19-32/h10-11,15,21,26H,1,3,9,12-14,16-20H2,2,4-8H3/b11-10+,25-15-,27-21-
InChIKeyNUMHREJYDDTJAR-GMEVGDOBSA-N
MW445.68 g/mol
LogP9.04
Rot. Bonds11

About 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine

1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine (PubChem CID 166907449) has the molecular formula C29H45F2N and a molecular weight of 445.68 g/mol. Its IUPAC name is 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine.

Molecular Properties

Compound Name1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
PubChem CID166907449
Molecular FormulaC29H45F2N
Molecular Weight445.68 g/mol
Exact Mass445.35
IUPAC Name1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
SMILESC=C(C)C(C(=C)C)=C(C)C(C/C=C/C=C(CCCN1CCCCC1)\C(F)=C\F)C(C)(C)C
InChIInChI=1S/C29H45F2N/c1-22(2)28(23(3)4)24(5)26(29(6,7)8)17-11-10-15-25(27(31)21-30)16-14-20-32-18-12-9-13-19-32/h10-11,15,21,26H,1,3,9,12-14,16-20H2,2,4-8H3/b11-10+,25-15-,27-21-
InChIKeyNUMHREJYDDTJAR-GMEVGDOBSA-N
XLogP9.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-(2-Fluorocyclohepta-1,4,6-trien-1-yl)-1,4-dimethylpiperidine
CID 130238797
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(3R)-3-[(2Z,4E)-4-fluoro-3-methylhepta-2,4,6-trienyl]-1-methylpiperidine
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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine?
The IUPAC name of 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine (CID 166907449) is 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine.
What is the SMILES notation for 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine?
The canonical SMILES for 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine is C=C(C)C(C(=C)C)=C(C)C(C/C=C/C=C(CCCN1CCCCC1)\C(F)=C\F)C(C)(C)C.
What is the InChIKey of 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine?
The InChIKey is NUMHREJYDDTJAR-GMEVGDOBSA-N. The full InChI is InChI=1S/C29H45F2N/c1-22(2)28(23(3)4)24(5)26(29(6,7)8)17-11-10-15-25(27(31)21-30)16-14-20-32-18-12-9-13-19-32/h10-11,15,21,26H,1,3,9,12-14,16-20H2,2,4-8H3/b11-10+,25-15-,27-21-.
What are the key properties of 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine?
1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine has a molecular weight of 445.68 g/mol, XLogP of 9.04, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine is sourced from PubChem (CID 166907449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).