13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene

C26H14IN — CID 126684292

IUPAC13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
SMILESIn1c2cc3ccccc3cc2c2c3cccc4ccc5cccc(c5c43)c21
InChIInChI=1S/C26H14IN/c27-28-22-14-18-6-2-1-5-17(18)13-21(22)25-19-9-3-7-15-11-12-16-8-4-10-20(26(25)28)24(16)23(15)19/h1-14H
InChIKeyLQYKXZFPFKLRJD-UHFFFAOYSA-N
MW467.31 g/mol
LogP8.04
Rot. Bonds

About 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene

13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene (PubChem CID 126684292) has the molecular formula C26H14IN and a molecular weight of 467.31 g/mol. Its IUPAC name is 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene.

Molecular Properties

Compound Name13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
PubChem CID126684292
Molecular FormulaC26H14IN
Molecular Weight467.31 g/mol
Exact Mass467.02
IUPAC Name13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
SMILESIn1c2cc3ccccc3cc2c2c3cccc4ccc5cccc(c5c43)c21
InChIInChI=1S/C26H14IN/c27-28-22-14-18-6-2-1-5-17(18)13-21(22)25-19-9-3-7-15-11-12-16-8-4-10-20(26(25)28)24(16)23(15)19/h1-14H
InChIKeyLQYKXZFPFKLRJD-UHFFFAOYSA-N
XLogP8.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene
CID 177115297
33,33-dimethyl-1,30-diaza-33-silanonacyclo[28.2.1.02,11.04,9.012,32.013,18.019,31.020,29.022,27]tritriaconta-2,4,6,8,10,12(32),13,15,17,19(31),20,22,24,26,28-pentadecaene
CID 58249880
13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
CID 122489101
benzo[e]pyrene
CID 9128
pentaphene;perylene
CID 159419403
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126517456
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
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene
CID 162480295
14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 164772388

Frequently Asked Questions

What is the IUPAC name of 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
The IUPAC name of 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene (CID 126684292) is 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene.
What is the SMILES notation for 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
The canonical SMILES for 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene is In1c2cc3ccccc3cc2c2c3cccc4ccc5cccc(c5c43)c21.
What is the InChIKey of 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
The InChIKey is LQYKXZFPFKLRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14IN/c27-28-22-14-18-6-2-1-5-17(18)13-21(22)25-19-9-3-7-15-11-12-16-8-4-10-20(26(25)28)24(16)23(15)19/h1-14H.
What are the key properties of 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene has a molecular weight of 467.31 g/mol, XLogP of 8.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-iodo-13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene is sourced from PubChem (CID 126684292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).