4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine

C34H53BFN — CID 91266149

IUPAC4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine
SMILES[H]/N=C(\C=C)C(CC(CC)CCC(C)(CCC1=CC=C(C(F)(C=C)C(=C)C)C=BC1)C(C)CC)=C(C)CC
InChIInChI=1S/C34H53BFN/c1-11-26(8)31(32(37)14-4)22-28(13-3)18-20-33(10,27(9)12-2)21-19-29-16-17-30(24-35-23-29)34(36,15-5)25(6)7/h14-17,24,27-28,37H,4-6,11-13,18-23H2,1-3,7-10H3/b31-26?,37-32+
InChIKeyFNBMERMCOXPWSC-VATABHFTSA-N
MW505.62 g/mol
LogP10.21
Rot. Bonds17

About 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine

4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine (PubChem CID 91266149) has the molecular formula C34H53BFN and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine.

Molecular Properties

Compound Name4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine
PubChem CID91266149
Molecular FormulaC34H53BFN
Molecular Weight505.62 g/mol
Exact Mass505.43
IUPAC Name4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine
SMILES[H]/N=C(\C=C)C(CC(CC)CCC(C)(CCC1=CC=C(C(F)(C=C)C(=C)C)C=BC1)C(C)CC)=C(C)CC
InChIInChI=1S/C34H53BFN/c1-11-26(8)31(32(37)14-4)22-28(13-3)18-20-33(10,27(9)12-2)21-19-29-16-17-30(24-35-23-29)34(36,15-5)25(6)7/h14-17,24,27-28,37H,4-6,11-13,18-23H2,1-3,7-10H3/b31-26?,37-32+
InChIKeyFNBMERMCOXPWSC-VATABHFTSA-N
XLogP10.21
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine with MolForge

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Related Compounds

(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
(2E)-2-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-1-(2-methyl-2-propylcyclopentyl)penta-2,4-dien-1-imine
CID 166662523
6-Methyl-6-(4-methylpenta-1,2-dien-3-yl)-3-propan-2-ylcyclohepta-2,4-dien-1-imine
CID 91130436
2-(2-Ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine
CID 91318570
3-[5-(6-Ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine
CID 123161981
1-Cyclohexa-1,5-dien-1-yl-3-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-2-methylbutan-1-imine
CID 123649611
2,8-Dimethyl-5-(7-methylnona-1,3,5-trien-3-yl)-9-pent-1-en-2-yl-15-prop-1-en-2-ylbicyclo[8.5.0]pentadeca-1(15),4,10-trien-13-imine
CID 124018910
(6Z,13R,15R,17Z,19Z)-15-ethyl-2,6,13,14,21-pentamethyl-7-prop-1-en-2-yldocosa-6,17,19-trien-10-imine
CID 129161140
4-(3,3-Dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine
CID 129274500
(3Z,6E,8Z)-6-(3,3-dimethylbutan-2-yl)-4-methyldeca-1,3,6,8-tetraen-5-imine;ethane;pentane
CID 144450548
(4Z)-8-ethyl-4-ethylidene-10-(7-methylcyclohepta-1,4,6-trien-1-yl)-3-methylidenedecan-2-imine
CID 155084486
(3E)-10-(2-but-1-en-2-yl-3-methylidene-6,6-dipropylcyclohepten-1-yl)-2,6,8-trimethyl-4-[(Z)-prop-1-enyl]deca-1,3-dien-5-imine
CID 156224009

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine?
The IUPAC name of 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine (CID 91266149) is 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine.
What is the SMILES notation for 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine?
The canonical SMILES for 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine is [H]/N=C(\C=C)C(CC(CC)CCC(C)(CCC1=CC=C(C(F)(C=C)C(=C)C)C=BC1)C(C)CC)=C(C)CC.
What is the InChIKey of 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine?
The InChIKey is FNBMERMCOXPWSC-VATABHFTSA-N. The full InChI is InChI=1S/C34H53BFN/c1-11-26(8)31(32(37)14-4)22-28(13-3)18-20-33(10,27(9)12-2)21-19-29-16-17-30(24-35-23-29)34(36,15-5)25(6)7/h14-17,24,27-28,37H,4-6,11-13,18-23H2,1-3,7-10H3/b31-26?,37-32+.
What are the key properties of 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine?
4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine has a molecular weight of 505.62 g/mol, XLogP of 10.21, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine is sourced from PubChem (CID 91266149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).