20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene

C27H14N2 — CID 170236418

IUPAC20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene
SMILESc1ccc2c(c1)-c1nccc3cc4ccc5ccc6cccc7c6c5c4c(c13)N27
InChIInChI=1S/C27H14N2/c1-2-6-20-19(5-1)26-25-18(12-13-28-26)14-17-11-10-16-9-8-15-4-3-7-21-22(15)23(16)24(17)27(25)29(20)21/h1-14H
InChIKeyKXEUUMFYUBXMGU-UHFFFAOYSA-N
MW366.42 g/mol
LogP7.46
Rot. Bonds

About 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene

20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene (PubChem CID 170236418) has the molecular formula C27H14N2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene
PubChem CID170236418
Molecular FormulaC27H14N2
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC Name20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene
SMILESc1ccc2c(c1)-c1nccc3cc4ccc5ccc6cccc7c6c5c4c(c13)N27
InChIInChI=1S/C27H14N2/c1-2-6-20-19(5-1)26-25-18(12-13-28-26)14-17-11-10-16-9-8-15-4-3-7-21-22(15)23(16)24(17)27(25)29(20)21/h1-14H
InChIKeyKXEUUMFYUBXMGU-UHFFFAOYSA-N
XLogP7.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 57.46
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 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene
CID 170236372
spiro[16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-8,9'-fluorene]
CID 59522731
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
trimethyl-(12-phenyl-12,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-15-yl)silane
CID 164749189
8,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 16753272
2-fluoranthen-3-yl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 134604638
2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-2-yl]-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789094
2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 142370240
2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole
CID 134429100
12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 146214121
8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164749157
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 134604644

Frequently Asked Questions

What is the IUPAC name of 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene?
The IUPAC name of 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene (CID 170236418) is 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene.
What is the SMILES notation for 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene?
The canonical SMILES for 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene is c1ccc2c(c1)-c1nccc3cc4ccc5ccc6cccc7c6c5c4c(c13)N27.
What is the InChIKey of 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene?
The InChIKey is KXEUUMFYUBXMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N2/c1-2-6-20-19(5-1)26-25-18(12-13-28-26)14-17-11-10-16-9-8-15-4-3-7-21-22(15)23(16)24(17)27(25)29(20)21/h1-14H.
What are the key properties of 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene?
20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene has a molecular weight of 366.42 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene is sourced from PubChem (CID 170236418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).