2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene

C36H33FN2O+2 — CID 149067863

IUPAC2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene
SMILESCOc1ccc2c(c1)-c1cccc[n+]1CCC1c3ccc(F)c4c3-c3c5c(cccc5cc[n+]3C1CC2)C4(C)C
InChIInChI=1S/C36H33FN2O/c1-36(2)28-8-6-7-23-16-20-39-31-15-11-22-10-12-24(40-3)21-27(22)30-9-4-5-18-38(30)19-17-25(31)26-13-14-29(37)34(36)33(26)35(39)32(23)28/h4-10,12-14,16,18,20-21,25,31H,11,15,17,19H2,1-3H3/q+2
InChIKeySRWZRYNLUCAKMZ-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.21
Rot. Bonds1

About 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene

2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene (PubChem CID 149067863) has the molecular formula C36H33FN2O+2 and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene.

Molecular Properties

Compound Name2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene
PubChem CID149067863
Molecular FormulaC36H33FN2O+2
Molecular Weight528.67 g/mol
Exact Mass528.26
IUPAC Name2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene
SMILESCOc1ccc2c(c1)-c1cccc[n+]1CCC1c3ccc(F)c4c3-c3c5c(cccc5cc[n+]3C1CC2)C4(C)C
InChIInChI=1S/C36H33FN2O/c1-36(2)28-8-6-7-23-16-20-39-31-15-11-22-10-12-24(40-3)21-27(22)30-9-4-5-18-38(30)19-17-25(31)26-13-14-29(37)34(36)33(26)35(39)32(23)28/h4-10,12-14,16,18,20-21,25,31H,11,15,17,19H2,1-3H3/q+2
InChIKeySRWZRYNLUCAKMZ-UHFFFAOYSA-N
XLogP7.21
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene?
The IUPAC name of 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene (CID 149067863) is 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene.
What is the SMILES notation for 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene?
The canonical SMILES for 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene is COc1ccc2c(c1)-c1cccc[n+]1CCC1c3ccc(F)c4c3-c3c5c(cccc5cc[n+]3C1CC2)C4(C)C.
What is the InChIKey of 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene?
The InChIKey is SRWZRYNLUCAKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O/c1-36(2)28-8-6-7-23-16-20-39-31-15-11-22-10-12-24(40-3)21-27(22)30-9-4-5-18-38(30)19-17-25(31)26-13-14-29(37)34(36)33(26)35(39)32(23)28/h4-10,12-14,16,18,20-21,25,31H,11,15,17,19H2,1-3H3/q+2.
What are the key properties of 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene?
2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene has a molecular weight of 528.67 g/mol, XLogP of 7.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-17-methoxy-35,35-dimethyl-9,24-diazoniaoctacyclo[29.3.1.05,34.06,23.09,14.015,20.024,33.027,32]pentatriaconta-1,3,5(34),9,11,13,15(20),16,18,24(33),25,27(32),28,30-tetradecaene is sourced from PubChem (CID 149067863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).