14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

C24H14N4 — CID 177119943

IUPAC14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
SMILESCc1nc2c3cc4ccccc4cc3c3ncnc4c5ccccc5c1n2c34
InChIInChI=1S/C24H14N4/c1-13-22-17-9-5-4-8-16(17)20-23-21(26-12-25-20)18-10-14-6-2-3-7-15(14)11-19(18)24(27-13)28(22)23/h2-12H,1H3
InChIKeyUMMQUSKDKSQLKL-UHFFFAOYSA-N
MW358.40 g/mol
LogP5.64
Rot. Bonds

About 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (PubChem CID 177119943) has the molecular formula C24H14N4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

Compound Name14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
PubChem CID177119943
Molecular FormulaC24H14N4
Molecular Weight358.40 g/mol
Exact Mass358.12
IUPAC Name14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
SMILESCc1nc2c3cc4ccccc4cc3c3ncnc4c5ccccc5c1n2c34
InChIInChI=1S/C24H14N4/c1-13-22-17-9-5-4-8-16(17)20-23-21(26-12-25-20)18-10-14-6-2-3-7-15(14)11-19(18)24(27-13)28(22)23/h2-12H,1H3
InChIKeyUMMQUSKDKSQLKL-UHFFFAOYSA-N
XLogP5.64
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene with MolForge

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Related Compounds

13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
CID 177119925
5-methyl-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 177120080
3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole
CID 175875241
19-methyl-14,16,18,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 46188509
9-methyl-2,13,15-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 177119953
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
CID 177120102
CID 177120102
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
16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene
CID 102335140
6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene
CID 155769763
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

Frequently Asked Questions

What is the IUPAC name of 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The IUPAC name of 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (CID 177119943) is 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.
What is the SMILES notation for 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The canonical SMILES for 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is Cc1nc2c3cc4ccccc4cc3c3ncnc4c5ccccc5c1n2c34.
What is the InChIKey of 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The InChIKey is UMMQUSKDKSQLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4/c1-13-22-17-9-5-4-8-16(17)20-23-21(26-12-25-20)18-10-14-6-2-3-7-15(14)11-19(18)24(27-13)28(22)23/h2-12H,1H3.
What are the key properties of 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene has a molecular weight of 358.40 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 177119943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).