(15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine

C55H86F2N2 — CID 166941860

IUPAC(15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine
SMILESC=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(CCC(=C)C(N)(CCCN)C(F)F)CC(=C)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C55H86F2N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-50(3)43-45-53(46-44-52(5)55(59,54(56)57)47-40-48-58)49-51(4)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,53-54H,3-7,12-13,18-19,24-25,30-31,36-49,58-59H2,1-2H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-
InChIKeyOXBSRDOWADZUAF-IYICPNJGSA-N
MW813.30 g/mol
LogP16.77
Rot. Bonds39

About (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine

(15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine (PubChem CID 166941860) has the molecular formula C55H86F2N2 and a molecular weight of 813.30 g/mol. Its IUPAC name is (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine.

Molecular Properties

Compound Name(15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine
PubChem CID166941860
Molecular FormulaC55H86F2N2
Molecular Weight813.30 g/mol
Exact Mass812.68
IUPAC Name(15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine
SMILESC=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(CCC(=C)C(N)(CCCN)C(F)F)CC(=C)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C55H86F2N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-50(3)43-45-53(46-44-52(5)55(59,54(56)57)47-40-48-58)49-51(4)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,53-54H,3-7,12-13,18-19,24-25,30-31,36-49,58-59H2,1-2H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-
InChIKeyOXBSRDOWADZUAF-IYICPNJGSA-N
XLogP16.77
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.30
LogP ≤ 516.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine?
The IUPAC name of (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine (CID 166941860) is (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine.
What is the SMILES notation for (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine?
The canonical SMILES for (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine is C=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(CCC(=C)C(N)(CCCN)C(F)F)CC(=C)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine?
The InChIKey is OXBSRDOWADZUAF-IYICPNJGSA-N. The full InChI is InChI=1S/C55H86F2N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-50(3)43-45-53(46-44-52(5)55(59,54(56)57)47-40-48-58)49-51(4)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,53-54H,3-7,12-13,18-19,24-25,30-31,36-49,58-59H2,1-2H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-.
What are the key properties of (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine?
(15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine has a molecular weight of 813.30 g/mol, XLogP of 16.77, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine is sourced from PubChem (CID 166941860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).