23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

C25H18N2 — CID 121450175

IUPAC23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cncnc21
InChIInChI=1S/C25H18N2/c1-25(2)23-12-20-18-10-6-4-8-16(18)15-7-3-5-9-17(15)19(20)11-21(23)22-13-26-14-27-24(22)25/h3-14H,1-2H3
InChIKeyUGPWJGLGPYYXCC-UHFFFAOYSA-N
MW346.43 g/mol
LogP6.24
Rot. Bonds

About 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 121450175) has the molecular formula C25H18N2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID121450175
Molecular FormulaC25H18N2
Molecular Weight346.43 g/mol
Exact Mass346.15
IUPAC Name23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cncnc21
InChIInChI=1S/C25H18N2/c1-25(2)23-12-20-18-10-6-4-8-16(18)15-7-3-5-9-17(15)19(20)11-21(23)22-13-26-14-27-24(22)25/h3-14H,1-2H3
InChIKeyUGPWJGLGPYYXCC-UHFFFAOYSA-N
XLogP6.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (CID 121450175) is 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cncnc21.
What is the InChIKey of 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is UGPWJGLGPYYXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2/c1-25(2)23-12-20-18-10-6-4-8-16(18)15-7-3-5-9-17(15)19(20)11-21(23)22-13-26-14-27-24(22)25/h3-14H,1-2H3.
What are the key properties of 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 346.43 g/mol, XLogP of 6.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 121450175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).