5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C25H17N — CID 12861998

IUPAC5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESc1ccc(-c2cc3c(cn2)C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C25H17N/c1-2-8-16(9-3-1)23-14-21-22(15-26-23)25-19-12-6-4-10-17(19)24(21)18-11-5-7-13-20(18)25/h1-15,24-25H
InChIKeySRMLCRTZDCYKGC-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.74
Rot. Bonds1

About 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 12861998) has the molecular formula C25H17N and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID12861998
Molecular FormulaC25H17N
Molecular Weight331.42 g/mol
Exact Mass331.14
IUPAC Name5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESc1ccc(-c2cc3c(cn2)C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C25H17N/c1-2-8-16(9-3-1)23-14-21-22(15-26-23)25-19-12-6-4-10-17(19)24(21)18-11-5-7-13-20(18)25/h1-15,24-25H
InChIKeySRMLCRTZDCYKGC-UHFFFAOYSA-N
XLogP5.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 12861998) is 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is c1ccc(-c2cc3c(cn2)C2c4ccccc4C3c3ccccc32)cc1.
What is the InChIKey of 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is SRMLCRTZDCYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N/c1-2-8-16(9-3-1)23-14-21-22(15-26-23)25-19-12-6-4-10-17(19)24(21)18-11-5-7-13-20(18)25/h1-15,24-25H.
What are the key properties of 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 331.42 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 12861998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).