6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene

C23H22N2 — CID 118232243

IUPAC6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene
SMILESc1ccc(-c2cnc3cc4c(cc3n2)C2CC3CC(CC4C3)C2)cc1
InChIInChI=1S/C23H22N2/c1-2-4-16(5-3-1)23-13-24-21-11-19-17-7-14-6-15(8-17)10-18(9-14)20(19)12-22(21)25-23/h1-5,11-15,17-18H,6-10H2
InChIKeyPHDKEYKGAOLZRU-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.69
Rot. Bonds1

About 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene

6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene (PubChem CID 118232243) has the molecular formula C23H22N2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene
PubChem CID118232243
Molecular FormulaC23H22N2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene
SMILESc1ccc(-c2cnc3cc4c(cc3n2)C2CC3CC(CC4C3)C2)cc1
InChIInChI=1S/C23H22N2/c1-2-4-16(5-3-1)23-13-24-21-11-19-17-7-14-6-15(8-17)10-18(9-14)20(19)12-22(21)25-23/h1-5,11-15,17-18H,6-10H2
InChIKeyPHDKEYKGAOLZRU-UHFFFAOYSA-N
XLogP5.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene?
The IUPAC name of 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene (CID 118232243) is 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene?
The canonical SMILES for 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene is c1ccc(-c2cnc3cc4c(cc3n2)C2CC3CC(CC4C3)C2)cc1.
What is the InChIKey of 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene?
The InChIKey is PHDKEYKGAOLZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c1-2-4-16(5-3-1)23-13-24-21-11-19-17-7-14-6-15(8-17)10-18(9-14)20(19)12-22(21)25-23/h1-5,11-15,17-18H,6-10H2.
What are the key properties of 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene?
6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene has a molecular weight of 326.44 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-5,8-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 118232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).