(6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile

C34H41FN2O — CID 91536986

IUPAC(6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile
SMILES[H]/N=C1C(=C2/C=C/C(C(=O)CC(CF)CCC=C)=C\CCC2)/CC(C2CCCC2)C(C)c2cc(C#N)ccc2/1
InChIInChI=1S/C34H41FN2O/c1-3-4-9-24(21-35)19-33(38)28-13-8-7-12-27(15-16-28)32-20-30(26-10-5-6-11-26)23(2)31-18-25(22-36)14-17-29(31)34(32)37/h3,13-18,23-24,26,30,37H,1,4-12,19-21H2,2H3/b16-15?,28-13+,32-27+,37-34+
InChIKeyTYFVCGULYFKTNX-BPKKYFHHSA-N
MW512.71 g/mol
LogP8.71
Rot. Bonds8

About (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile

(6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile (PubChem CID 91536986) has the molecular formula C34H41FN2O and a molecular weight of 512.71 g/mol. Its IUPAC name is (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile.

Molecular Properties

Compound Name(6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile
PubChem CID91536986
Molecular FormulaC34H41FN2O
Molecular Weight512.71 g/mol
Exact Mass512.32
IUPAC Name(6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile
SMILES[H]/N=C1C(=C2/C=C/C(C(=O)CC(CF)CCC=C)=C\CCC2)/CC(C2CCCC2)C(C)c2cc(C#N)ccc2/1
InChIInChI=1S/C34H41FN2O/c1-3-4-9-24(21-35)19-33(38)28-13-8-7-12-27(15-16-28)32-20-30(26-10-5-6-11-26)23(2)31-18-25(22-36)14-17-29(31)34(32)37/h3,13-18,23-24,26,30,37H,1,4-12,19-21H2,2H3/b16-15?,28-13+,32-27+,37-34+
InChIKeyTYFVCGULYFKTNX-BPKKYFHHSA-N
XLogP8.71
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(Cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one
CID 123255330
3-[5-[2-[3-(4-Cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide
CID 123855129
3-[5-[2-[3-(4-Cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide
CID 123870953
(E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide
CID 144872634
4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile
CID 153354508

Frequently Asked Questions

What is the IUPAC name of (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile?
The IUPAC name of (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile (CID 91536986) is (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile.
What is the SMILES notation for (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile?
The canonical SMILES for (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile is [H]/N=C1C(=C2/C=C/C(C(=O)CC(CF)CCC=C)=C\CCC2)/CC(C2CCCC2)C(C)c2cc(C#N)ccc2/1.
What is the InChIKey of (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile?
The InChIKey is TYFVCGULYFKTNX-BPKKYFHHSA-N. The full InChI is InChI=1S/C34H41FN2O/c1-3-4-9-24(21-35)19-33(38)28-13-8-7-12-27(15-16-28)32-20-30(26-10-5-6-11-26)23(2)31-18-25(22-36)14-17-29(31)34(32)37/h3,13-18,23-24,26,30,37H,1,4-12,19-21H2,2H3/b16-15?,28-13+,32-27+,37-34+.
What are the key properties of (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile?
(6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile has a molecular weight of 512.71 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-8-cyclopentyl-6-[(4E)-4-[3-(fluoromethyl)hept-6-enoyl]cycloocta-2,4-dien-1-ylidene]-5-imino-9-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carbonitrile is sourced from PubChem (CID 91536986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).