7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C44H54F2N2O2 — CID 73195824

IUPAC7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCOc1c(C=Cc2cc(F)c(C=Cc3cc4c5c(c3OC)C(C)(C)CCN5CCC4(C)C)cc2F)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C44H54F2N2O2/c1-41(2)15-19-47-21-17-43(5,6)35-37(47)31(41)23-29(39(35)49-9)13-11-27-25-34(46)28(26-33(27)45)12-14-30-24-32-38-36(40(30)50-10)44(7,8)18-22-48(38)20-16-42(32,3)4/h11-14,23-26H,15-22H2,1-10H3
InChIKeyFRCPIYXFERCTFH-UHFFFAOYSA-N
MW680.92 g/mol
LogP10.66
Rot. Bonds6

About 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 73195824) has the molecular formula C44H54F2N2O2 and a molecular weight of 680.92 g/mol. Its IUPAC name is 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID73195824
Molecular FormulaC44H54F2N2O2
Molecular Weight680.92 g/mol
Exact Mass680.42
IUPAC Name7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCOc1c(C=Cc2cc(F)c(C=Cc3cc4c5c(c3OC)C(C)(C)CCN5CCC4(C)C)cc2F)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C44H54F2N2O2/c1-41(2)15-19-47-21-17-43(5,6)35-37(47)31(41)23-29(39(35)49-9)13-11-27-25-34(46)28(26-33(27)45)12-14-30-24-32-38-36(40(30)50-10)44(7,8)18-22-48(38)20-16-42(32,3)4/h11-14,23-26H,15-22H2,1-10H3
InChIKeyFRCPIYXFERCTFH-UHFFFAOYSA-N
XLogP10.66
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 73195824) is 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is COc1c(C=Cc2cc(F)c(C=Cc3cc4c5c(c3OC)C(C)(C)CCN5CCC4(C)C)cc2F)cc2c3c1C(C)(C)CCN3CCC2(C)C.
What is the InChIKey of 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is FRCPIYXFERCTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F2N2O2/c1-41(2)15-19-47-21-17-43(5,6)35-37(47)31(41)23-29(39(35)49-9)13-11-27-25-34(46)28(26-33(27)45)12-14-30-24-32-38-36(40(30)50-10)44(7,8)18-22-48(38)20-16-42(32,3)4/h11-14,23-26H,15-22H2,1-10H3.
What are the key properties of 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 680.92 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2,5-difluoro-4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 73195824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).