17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene

C25H17N — CID 145361837

IUPAC17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene
SMILESc1ccc2c(c1)Cc1cc3c4ccccc4c4ccccc4c3cc1N2
InChIInChI=1S/C25H17N/c1-6-12-24-16(7-1)13-17-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23(22)15-25(17)26-24/h1-12,14-15,26H,13H2
InChIKeyFBOWCARHPYASDK-UHFFFAOYSA-N
MW331.42 g/mol
LogP6.79
Rot. Bonds

About 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene

17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene (PubChem CID 145361837) has the molecular formula C25H17N and a molecular weight of 331.42 g/mol. Its IUPAC name is 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene.

Molecular Properties

Compound Name17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene
PubChem CID145361837
Molecular FormulaC25H17N
Molecular Weight331.42 g/mol
Exact Mass331.14
IUPAC Name17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene
SMILESc1ccc2c(c1)Cc1cc3c4ccccc4c4ccccc4c3cc1N2
InChIInChI=1S/C25H17N/c1-6-12-24-16(7-1)13-17-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23(22)15-25(17)26-24/h1-12,14-15,26H,13H2
InChIKeyFBOWCARHPYASDK-UHFFFAOYSA-N
XLogP6.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene?
The IUPAC name of 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene (CID 145361837) is 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene.
What is the SMILES notation for 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene?
The canonical SMILES for 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene is c1ccc2c(c1)Cc1cc3c4ccccc4c4ccccc4c3cc1N2.
What is the InChIKey of 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene?
The InChIKey is FBOWCARHPYASDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N/c1-6-12-24-16(7-1)13-17-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23(22)15-25(17)26-24/h1-12,14-15,26H,13H2.
What are the key properties of 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene?
17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene has a molecular weight of 331.42 g/mol, XLogP of 6.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(14),2,4,6,8,10,12,15,18,20,22,25-dodecaene is sourced from PubChem (CID 145361837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).