23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene

C33H27F2N5O+2 — CID 147213133

IUPAC23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene
SMILESCC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(c(F)cc(F)c1-n1ccc[n+]1C)O3
InChIInChI=1S/C33H27F2N5O/c1-18(2)19-9-7-12-26-28(19)30-29(33-38(4)24-10-5-6-11-25(24)40(26)33)20-15-21-31(39-14-8-13-37(39)3)22(34)16-23(35)32(21)41-27(20)17-36-30/h5-14,16-18H,15H2,1-4H3/q+2
InChIKeyQTZQSVADTFVEPV-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.33
Rot. Bonds2

About 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene

23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene (PubChem CID 147213133) has the molecular formula C33H27F2N5O+2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene
PubChem CID147213133
Molecular FormulaC33H27F2N5O+2
Molecular Weight547.61 g/mol
Exact Mass547.22
IUPAC Name23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene
SMILESCC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(c(F)cc(F)c1-n1ccc[n+]1C)O3
InChIInChI=1S/C33H27F2N5O/c1-18(2)19-9-7-12-26-28(19)30-29(33-38(4)24-10-5-6-11-25(24)40(26)33)20-15-21-31(39-14-8-13-37(39)3)22(34)16-23(35)32(21)41-27(20)17-36-30/h5-14,16-18H,15H2,1-4H3/q+2
InChIKeyQTZQSVADTFVEPV-UHFFFAOYSA-N
XLogP6.33
TPSA39.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
The IUPAC name of 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene (CID 147213133) is 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene.
What is the SMILES notation for 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
The canonical SMILES for 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene is CC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(c(F)cc(F)c1-n1ccc[n+]1C)O3.
What is the InChIKey of 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
The InChIKey is QTZQSVADTFVEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O/c1-18(2)19-9-7-12-26-28(19)30-29(33-38(4)24-10-5-6-11-25(24)40(26)33)20-15-21-31(39-14-8-13-37(39)3)22(34)16-23(35)32(21)41-27(20)17-36-30/h5-14,16-18H,15H2,1-4H3/q+2.
What are the key properties of 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene has a molecular weight of 547.61 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23,25-difluoro-3-methyl-26-(2-methylpyrazol-2-ium-1-yl)-15-propan-2-yl-21-oxa-10,18-diaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 147213133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).