2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene

C26H15N3 — CID 139436081

IUPAC2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
SMILESc1ccc2cc3c(cc2c1)c1nc2ccccc2nc1n1c2ccccc2cc31
InChIInChI=1S/C26H15N3/c1-2-8-17-14-20-19(13-16(17)7-1)24-15-18-9-3-6-12-23(18)29(24)26-25(20)27-21-10-4-5-11-22(21)28-26/h1-15H
InChIKeyNGPNDOHPHYYGGE-UHFFFAOYSA-N
MW369.43 g/mol
LogP6.50
Rot. Bonds

About 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene

2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene (PubChem CID 139436081) has the molecular formula C26H15N3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
PubChem CID139436081
Molecular FormulaC26H15N3
Molecular Weight369.43 g/mol
Exact Mass369.13
IUPAC Name2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
SMILESc1ccc2cc3c(cc2c1)c1nc2ccccc2nc1n1c2ccccc2cc31
InChIInChI=1S/C26H15N3/c1-2-8-17-14-20-19(13-16(17)7-1)24-15-18-9-3-6-12-23(18)29(24)26-25(20)27-21-10-4-5-11-22(21)28-26/h1-15H
InChIKeyNGPNDOHPHYYGGE-UHFFFAOYSA-N
XLogP6.50
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.43
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene with MolForge

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Related Compounds

24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene
CID 139183295
14-(9-phenylcarbazol-3-yl)-1,3,10-triazaheptacyclo[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 126577980
10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,17,19,21,23-dodecaene;10,12-diazahexacyclo[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;10,15-diazahexacyclo[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;10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,17,19,21,23-dodecaene
CID 160618413
30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351
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-methylsulfanylindolo[1,2-c]quinazoline
CID 15529116
13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene
CID 158400863
13-phenanthren-9-yl-3,10,18-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 89392148
12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
CID 170235573
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
10-azahexacyclo[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-13,14-dicarbonitrile
CID 139436396
14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene
CID 134336591

Frequently Asked Questions

What is the IUPAC name of 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The IUPAC name of 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene (CID 139436081) is 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene.
What is the SMILES notation for 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The canonical SMILES for 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene is c1ccc2cc3c(cc2c1)c1nc2ccccc2nc1n1c2ccccc2cc31.
What is the InChIKey of 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The InChIKey is NGPNDOHPHYYGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3/c1-2-8-17-14-20-19(13-16(17)7-1)24-15-18-9-3-6-12-23(18)29(24)26-25(20)27-21-10-4-5-11-22(21)28-26/h1-15H.
What are the key properties of 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene has a molecular weight of 369.43 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene is sourced from PubChem (CID 139436081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).