acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine

C31H40F2N2 — CID 142584231

IUPACacetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine
SMILESC#C.C#C/C(=C\C(=C\C/C(=C/C)N(C)C=C)\C(C=C)=C/C)NC(=C1CCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H38F2N2.C2H2/c1-7-22(8-2)25(15-16-27(10-4)33(6)11-5)21-26(9-3)32-28(23-13-12-14-23)24-17-19-29(30,31)20-18-24;1-2/h3,7-8,10-11,15,21,24,32H,1,5,12-14,16-20H2,2,4,6H3;1-2H/b22-8-,25-15-,26-21+,27-10-;
InChIKeyLNPBHXFCMVNZPD-JKFPQWFHSA-N
MW478.67 g/mol
LogP8.03
Rot. Bonds10

About acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine

acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine (PubChem CID 142584231) has the molecular formula C31H40F2N2 and a molecular weight of 478.67 g/mol. Its IUPAC name is acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine.

Molecular Properties

Compound Nameacetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine
PubChem CID142584231
Molecular FormulaC31H40F2N2
Molecular Weight478.67 g/mol
Exact Mass478.32
IUPAC Nameacetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine
SMILESC#C.C#C/C(=C\C(=C\C/C(=C/C)N(C)C=C)\C(C=C)=C/C)NC(=C1CCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H38F2N2.C2H2/c1-7-22(8-2)25(15-16-27(10-4)33(6)11-5)21-26(9-3)32-28(23-13-12-14-23)24-17-19-29(30,31)20-18-24;1-2/h3,7-8,10-11,15,21,24,32H,1,5,12-14,16-20H2,2,4,6H3;1-2H/b22-8-,25-15-,26-21+,27-10-;
InChIKeyLNPBHXFCMVNZPD-JKFPQWFHSA-N
XLogP8.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine?
The IUPAC name of acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine (CID 142584231) is acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine.
What is the SMILES notation for acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine?
The canonical SMILES for acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine is C#C.C#C/C(=C\C(=C\C/C(=C/C)N(C)C=C)\C(C=C)=C/C)NC(=C1CCC1)C1CCC(F)(F)CC1.
What is the InChIKey of acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine?
The InChIKey is LNPBHXFCMVNZPD-JKFPQWFHSA-N. The full InChI is InChI=1S/C29H38F2N2.C2H2/c1-7-22(8-2)25(15-16-27(10-4)33(6)11-5)21-26(9-3)32-28(23-13-12-14-23)24-17-19-29(30,31)20-18-24;1-2/h3,7-8,10-11,15,21,24,32H,1,5,12-14,16-20H2,2,4,6H3;1-2H/b22-8-,25-15-,26-21+,27-10-;.
What are the key properties of acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine?
acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine has a molecular weight of 478.67 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3E,5Z,8Z)-3-N-[cyclobutylidene-(4,4-difluorocyclohexyl)methyl]-8-N-ethenyl-8-N-methyl-5-[(3Z)-penta-1,3-dien-3-yl]deca-3,5,8-trien-1-yne-3,8-diamine is sourced from PubChem (CID 142584231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).