17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine

C32H25FN6 — CID 135437494

IUPAC17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
SMILESCc1ccccc1/N=C1\Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)C2c1ccccc1F
InChIInChI=1S/C32H25FN6/c1-20-12-6-9-17-25(20)34-30-32-36-31-28(21(2)37-39(31)22-13-4-3-5-14-22)29(23-15-7-8-16-24(23)33)38(32)27-19-11-10-18-26(27)35-30/h3-19,29H,1-2H3,(H,34,35)
InChIKeyQLPBBZJMETVWCP-UHFFFAOYSA-N
MW512.59 g/mol
LogP7.42
Rot. Bonds3

About 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine

17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine (PubChem CID 135437494) has the molecular formula C32H25FN6 and a molecular weight of 512.59 g/mol. Its IUPAC name is 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine.

Molecular Properties

Compound Name17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
PubChem CID135437494
Molecular FormulaC32H25FN6
Molecular Weight512.59 g/mol
Exact Mass512.21
IUPAC Name17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
SMILESCc1ccccc1/N=C1\Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)C2c1ccccc1F
InChIInChI=1S/C32H25FN6/c1-20-12-6-9-17-25(20)34-30-32-36-31-28(21(2)37-39(31)22-13-4-3-5-14-22)29(23-15-7-8-16-24(23)33)38(32)27-19-11-10-18-26(27)35-30/h3-19,29H,1-2H3,(H,34,35)
InChIKeyQLPBBZJMETVWCP-UHFFFAOYSA-N
XLogP7.42
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The IUPAC name of 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine (CID 135437494) is 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine.
What is the SMILES notation for 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The canonical SMILES for 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine is Cc1ccccc1/N=C1\Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)C2c1ccccc1F.
What is the InChIKey of 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The InChIKey is QLPBBZJMETVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6/c1-20-12-6-9-17-25(20)34-30-32-36-31-28(21(2)37-39(31)22-13-4-3-5-14-22)29(23-15-7-8-16-24(23)33)38(32)27-19-11-10-18-26(27)35-30/h3-19,29H,1-2H3,(H,34,35).
What are the key properties of 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine has a molecular weight of 512.59 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-fluorophenyl)-15-methyl-N-(2-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine is sourced from PubChem (CID 135437494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).