10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile

C27H12N4 — CID 139435959

IUPAC10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile
SMILESN#Cc1cc2c(c(C#N)c1C#N)c1c3ccccc3ccc1c1cc3ccccc3n12
InChIInChI=1S/C27H12N4/c28-13-18-12-25-27(22(15-30)21(18)14-29)26-19-7-3-1-5-16(19)9-10-20(26)24-11-17-6-2-4-8-23(17)31(24)25/h1-12H
InChIKeyVYQDDEOLTYSINH-UHFFFAOYSA-N
MW392.42 g/mol
LogP6.17
Rot. Bonds

About 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile

10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile (PubChem CID 139435959) has the molecular formula C27H12N4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile.

Molecular Properties

Compound Name10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile
PubChem CID139435959
Molecular FormulaC27H12N4
Molecular Weight392.42 g/mol
Exact Mass392.11
IUPAC Name10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile
SMILESN#Cc1cc2c(c(C#N)c1C#N)c1c3ccccc3ccc1c1cc3ccccc3n12
InChIInChI=1S/C27H12N4/c28-13-18-12-25-27(22(15-30)21(18)14-29)26-19-7-3-1-5-16(19)9-10-20(26)24-11-17-6-2-4-8-23(17)31(24)25/h1-12H
InChIKeyVYQDDEOLTYSINH-UHFFFAOYSA-N
XLogP6.17
TPSA75.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile?
The IUPAC name of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile (CID 139435959) is 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile.
What is the SMILES notation for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile?
The canonical SMILES for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile is N#Cc1cc2c(c(C#N)c1C#N)c1c3ccccc3ccc1c1cc3ccccc3n12.
What is the InChIKey of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile?
The InChIKey is VYQDDEOLTYSINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12N4/c28-13-18-12-25-27(22(15-30)21(18)14-29)26-19-7-3-1-5-16(19)9-10-20(26)24-11-17-6-2-4-8-23(17)31(24)25/h1-12H.
What are the key properties of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile?
10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile has a molecular weight of 392.42 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile is sourced from PubChem (CID 139435959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).