1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene

C35H45F7O — CID 134568796

About 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene

1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene (PubChem CID 134568796) has the molecular formula C35H45F7O and a molecular weight of 614.73 g/mol. Its IUPAC name is 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene.

Molecular Properties

• Compound Name: 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene
• PubChem CID: 134568796
• Molecular Formula: C35H45F7O
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.34
• IUPAC Name: 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene
• SMILES: CCCCC(C)CCC(C)C1=CC=C(/C(=C/C(F)=C(\C)C(F)(F)OC2C=C(F)CC(F)C(F)=C2C)C/C=C(\C)F)C=CC1
• InChI: InChI=1S/C35H45F7O/c1-7-8-10-22(2)13-14-23(3)27-11-9-12-28(18-17-27)29(16-15-24(4)36)19-31(38)26(6)35(41,42)43-33-21-30(37)20-32(39)34(40)25(33)5/h9,12,15,17-19,21-23,32-33H,7-8,10-11,13-14,16,20H2,1-6H3/b24-15+,29-19+,31-26-
• InChIKey: QMXPPIQFWKOAPM-YGBBWHDGSA-N
• XLogP: 12.29
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene?

The IUPAC name of 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene (CID 134568796) is 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene.

What is the SMILES notation for 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene?

The canonical SMILES for 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene is CCCCC(C)CCC(C)C1=CC=C(/C(=C/C(F)=C(\C)C(F)(F)OC2C=C(F)CC(F)C(F)=C2C)C/C=C(\C)F)C=CC1.

What is the InChIKey of 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene?

The InChIKey is QMXPPIQFWKOAPM-YGBBWHDGSA-N. The full InChI is InChI=1S/C35H45F7O/c1-7-8-10-22(2)13-14-23(3)27-11-9-12-28(18-17-27)29(16-15-24(4)36)19-31(38)26(6)35(41,42)43-33-21-30(37)20-32(39)34(40)25(33)5/h9,12,15,17-19,21-23,32-33H,7-8,10-11,13-14,16,20H2,1-6H3/b24-15+,29-19+,31-26-.

What are the key properties of 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene?

1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene has a molecular weight of 614.73 g/mol, XLogP of 12.29, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene is sourced from PubChem (CID 134568796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).