4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine

C32H43FN2 — CID 167099611

IUPAC4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine
SMILESC=C(C1=CCC(C)C=C1)N(C)C1=CCC(NC(/C=C(\C)C(C)(C)C)=c2\c(C)c(F)ccc2=C)CC1
InChIInChI=1S/C32H43FN2/c1-21-10-13-26(14-11-21)25(5)35(9)28-17-15-27(16-18-28)34-30(20-23(3)32(6,7)8)31-22(2)12-19-29(33)24(31)4/h10,12-14,17,19-21,27,34H,2,5,11,15-16,18H2,1,3-4,6-9H3/b23-20+,31-30-
InChIKeyJMXBGCHSODHFNT-UKFYIHEYSA-N
MW474.71 g/mol
LogP6.64
Rot. Bonds6

About 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine

4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine (PubChem CID 167099611) has the molecular formula C32H43FN2 and a molecular weight of 474.71 g/mol. Its IUPAC name is 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine
PubChem CID167099611
Molecular FormulaC32H43FN2
Molecular Weight474.71 g/mol
Exact Mass474.34
IUPAC Name4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine
SMILESC=C(C1=CCC(C)C=C1)N(C)C1=CCC(NC(/C=C(\C)C(C)(C)C)=c2\c(C)c(F)ccc2=C)CC1
InChIInChI=1S/C32H43FN2/c1-21-10-13-26(14-11-21)25(5)35(9)28-17-15-27(16-18-28)34-30(20-23(3)32(6,7)8)31-22(2)12-19-29(33)24(31)4/h10,12-14,17,19-21,27,34H,2,5,11,15-16,18H2,1,3-4,6-9H3/b23-20+,31-30-
InChIKeyJMXBGCHSODHFNT-UKFYIHEYSA-N
XLogP6.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine?
The IUPAC name of 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine (CID 167099611) is 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine.
What is the SMILES notation for 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine?
The canonical SMILES for 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine is C=C(C1=CCC(C)C=C1)N(C)C1=CCC(NC(/C=C(\C)C(C)(C)C)=c2\c(C)c(F)ccc2=C)CC1.
What is the InChIKey of 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine?
The InChIKey is JMXBGCHSODHFNT-UKFYIHEYSA-N. The full InChI is InChI=1S/C32H43FN2/c1-21-10-13-26(14-11-21)25(5)35(9)28-17-15-27(16-18-28)34-30(20-23(3)32(6,7)8)31-22(2)12-19-29(33)24(31)4/h10,12-14,17,19-21,27,34H,2,5,11,15-16,18H2,1,3-4,6-9H3/b23-20+,31-30-.
What are the key properties of 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine?
4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine has a molecular weight of 474.71 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E,1Z)-1-(3-fluoro-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-3,4,4-trimethylpent-2-enyl]-1-N-methyl-1-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexene-1,4-diamine is sourced from PubChem (CID 167099611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).