17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene

C24H16N2 — CID 140948896

IUPAC17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
SMILESCn1cc2c3cc4cc5ccccc5cc4cc3c3cccnc3c2c1
InChIInChI=1S/C24H16N2/c1-26-13-22-21-12-18-10-16-6-3-2-5-15(16)9-17(18)11-20(21)19-7-4-8-25-24(19)23(22)14-26/h2-14H,1H3
InChIKeyLMECOBZHOIHLON-UHFFFAOYSA-N
MW332.41 g/mol
LogP6.19
Rot. Bonds

About 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene

17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene (PubChem CID 140948896) has the molecular formula C24H16N2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene.

Molecular Properties

Compound Name17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
PubChem CID140948896
Molecular FormulaC24H16N2
Molecular Weight332.41 g/mol
Exact Mass332.13
IUPAC Name17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
SMILESCn1cc2c3cc4cc5ccccc5cc4cc3c3cccnc3c2c1
InChIInChI=1S/C24H16N2/c1-26-13-22-21-12-18-10-16-6-3-2-5-15(16)9-17(18)11-20(21)19-7-4-8-25-24(19)23(22)14-26/h2-14H,1H3
InChIKeyLMECOBZHOIHLON-UHFFFAOYSA-N
XLogP6.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene with MolForge

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Related Compounds

23-methyl-19,23-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15(20),16,18,21,24-dodecaene
CID 140948898
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
2-methylpyrrolo[3,4-f][2,7]phenanthroline
CID 140950302
2,12-diazaheptacyclo[15.12.0.02,10.03,8.011,16.019,28.021,26]nonacosa-1(29),3,5,7,9,11(16),12,14,17,19,21,23,25,27-tetradecaene
CID 140949348
6-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436457
3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436354
4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene
CID 177109326
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene
CID 140950443
benzo[h]quinoline;naphthalene
CID 175017782
CID 87856781
CID 87856781
23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 140956310

Frequently Asked Questions

What is the IUPAC name of 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
The IUPAC name of 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene (CID 140948896) is 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene.
What is the SMILES notation for 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
The canonical SMILES for 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene is Cn1cc2c3cc4cc5ccccc5cc4cc3c3cccnc3c2c1.
What is the InChIKey of 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
The InChIKey is LMECOBZHOIHLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2/c1-26-13-22-21-12-18-10-16-6-3-2-5-15(16)9-17(18)11-20(21)19-7-4-8-25-24(19)23(22)14-26/h2-14H,1H3.
What are the key properties of 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene has a molecular weight of 332.41 g/mol, XLogP of 6.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene is sourced from PubChem (CID 140948896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).