8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene

C25H14N2 — CID 177109447

IUPAC8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESc1ccc2cc3c(cc2c1)c1nccc2ccn4c5ccccc5c3c4c21
InChIInChI=1S/C25H14N2/c1-2-6-17-14-20-19(13-16(17)5-1)23-18-7-3-4-8-21(18)27-12-10-15-9-11-26-24(20)22(15)25(23)27/h1-14H
InChIKeyKSMJZNKUGVEENJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP6.54
Rot. Bonds

About 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene

8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene (PubChem CID 177109447) has the molecular formula C25H14N2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene
PubChem CID177109447
Molecular FormulaC25H14N2
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC Name8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESc1ccc2cc3c(cc2c1)c1nccc2ccn4c5ccccc5c3c4c21
InChIInChI=1S/C25H14N2/c1-2-6-17-14-20-19(13-16(17)5-1)23-18-7-3-4-8-21(18)27-12-10-15-9-11-26-24(20)22(15)25(23)27/h1-14H
InChIKeyKSMJZNKUGVEENJ-UHFFFAOYSA-N
XLogP6.54
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 56.54
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 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene with MolForge

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Related Compounds

10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene
CID 10087308
12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
CID 170236585
2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 176764988
13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
CID 176656067
10,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 140956014
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11,13,15,17,19,21,23-dodecaene
CID 158780062
21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene
CID 159042705
22,24-dimethyl-9-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170232828
pyrimido[6,1-a]isoquinolin-4-one;hydrochloride
CID 19881213
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
26-methyl-18,26-diazaheptacyclo[16.6.1.13,24.02,7.08,17.010,15.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,19,21(25),22-dodecaene
CID 167073746

Frequently Asked Questions

What is the IUPAC name of 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene (CID 177109447) is 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene is c1ccc2cc3c(cc2c1)c1nccc2ccn4c5ccccc5c3c4c21.
What is the InChIKey of 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene?
The InChIKey is KSMJZNKUGVEENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2/c1-2-6-17-14-20-19(13-16(17)5-1)23-18-7-3-4-8-21(18)27-12-10-15-9-11-26-24(20)22(15)25(23)27/h1-14H.
What are the key properties of 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene?
8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene has a molecular weight of 342.40 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 177109447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).