8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile

C32H39N3 — CID 90758589

IUPAC8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile
SMILESC=CCCC(CC=C)NCC(=C/C)/C=N/C(=C)C1=C(C#N)c2cc(C)ccc2CC(C2CCC2)=C1
InChIInChI=1S/C32H39N3/c1-6-9-14-29(11-7-2)35-22-25(8-3)21-34-24(5)30-19-28(26-12-10-13-26)18-27-16-15-23(4)17-31(27)32(30)20-33/h6-8,15-17,19,21,26,29,35H,1-2,5,9-14,18,22H2,3-4H3/b25-8+,34-21+
InChIKeyIPKOIFKTXZLNHZ-LISWHQDNSA-N
MW465.69 g/mol
LogP7.59
Rot. Bonds12

About 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile

8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile (PubChem CID 90758589) has the molecular formula C32H39N3 and a molecular weight of 465.69 g/mol. Its IUPAC name is 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile.

Molecular Properties

Compound Name8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile
PubChem CID90758589
Molecular FormulaC32H39N3
Molecular Weight465.69 g/mol
Exact Mass465.31
IUPAC Name8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile
SMILESC=CCCC(CC=C)NCC(=C/C)/C=N/C(=C)C1=C(C#N)c2cc(C)ccc2CC(C2CCC2)=C1
InChIInChI=1S/C32H39N3/c1-6-9-14-29(11-7-2)35-22-25(8-3)21-34-24(5)30-19-28(26-12-10-13-26)18-27-16-15-23(4)17-31(27)32(30)20-33/h6-8,15-17,19,21,26,29,35H,1-2,5,9-14,18,22H2,3-4H3/b25-8+,34-21+
InChIKeyIPKOIFKTXZLNHZ-LISWHQDNSA-N
XLogP7.59
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 57.59
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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Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile?
The IUPAC name of 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile (CID 90758589) is 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile.
What is the SMILES notation for 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile?
The canonical SMILES for 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile is C=CCCC(CC=C)NCC(=C/C)/C=N/C(=C)C1=C(C#N)c2cc(C)ccc2CC(C2CCC2)=C1.
What is the InChIKey of 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile?
The InChIKey is IPKOIFKTXZLNHZ-LISWHQDNSA-N. The full InChI is InChI=1S/C32H39N3/c1-6-9-14-29(11-7-2)35-22-25(8-3)21-34-24(5)30-19-28(26-12-10-13-26)18-27-16-15-23(4)17-31(27)32(30)20-33/h6-8,15-17,19,21,26,29,35H,1-2,5,9-14,18,22H2,3-4H3/b25-8+,34-21+.
What are the key properties of 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile?
8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile has a molecular weight of 465.69 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-3-methyl-6-[1-[[(Z)-2-[(octa-1,7-dien-4-ylamino)methyl]but-2-enylidene]amino]ethenyl]-9H-benzo[7]annulene-5-carbonitrile is sourced from PubChem (CID 90758589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).