11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene

C30H23F2N — CID 71725638

IUPAC11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
SMILESCCc1c(CC)c(-c2ccccc2)c2c3c(nc4ccccc42)C(F)(F)c2ccccc2-c13
InChIInChI=1S/C30H23F2N/c1-3-19-20(4-2)26-21-14-8-10-16-23(21)30(31,32)29-28(26)27(22-15-9-11-17-24(22)33-29)25(19)18-12-6-5-7-13-18/h5-17H,3-4H2,1-2H3
InChIKeyQWZVISLCIUPMAB-UHFFFAOYSA-N
MW435.52 g/mol
LogP8.30
Rot. Bonds3

About 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene

11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 71725638) has the molecular formula C30H23F2N and a molecular weight of 435.52 g/mol. Its IUPAC name is 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

Compound Name11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
PubChem CID71725638
Molecular FormulaC30H23F2N
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
SMILESCCc1c(CC)c(-c2ccccc2)c2c3c(nc4ccccc42)C(F)(F)c2ccccc2-c13
InChIInChI=1S/C30H23F2N/c1-3-19-20(4-2)26-21-14-8-10-16-23(21)30(31,32)29-28(26)27(22-15-9-11-17-24(22)33-29)25(19)18-12-6-5-7-13-18/h5-17H,3-4H2,1-2H3
InChIKeyQWZVISLCIUPMAB-UHFFFAOYSA-N
XLogP8.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene?
The IUPAC name of 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene (CID 71725638) is 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene.
What is the SMILES notation for 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene?
The canonical SMILES for 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene is CCc1c(CC)c(-c2ccccc2)c2c3c(nc4ccccc42)C(F)(F)c2ccccc2-c13.
What is the InChIKey of 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene?
The InChIKey is QWZVISLCIUPMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N/c1-3-19-20(4-2)26-21-14-8-10-16-23(21)30(31,32)29-28(26)27(22-15-9-11-17-24(22)33-29)25(19)18-12-6-5-7-13-18/h5-17H,3-4H2,1-2H3.
What are the key properties of 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene?
11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene has a molecular weight of 435.52 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 71725638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).