22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene

C31H18N2 — CID 154174820

IUPAC22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene
SMILESc1ccc2cc3c(ccc4c3ccc3cc5c(ccc6c7ccccc7[nH]c56)nc34)cc2c1
InChIInChI=1S/C31H18N2/c1-2-6-19-16-26-20(15-18(19)5-1)9-12-24-22(26)11-10-21-17-27-29(32-30(21)24)14-13-25-23-7-3-4-8-28(23)33-31(25)27/h1-17,33H
InChIKeyBJGAFUXOISNJAQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP8.48
Rot. Bonds

About 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene

22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene (PubChem CID 154174820) has the molecular formula C31H18N2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene.

Molecular Properties

Compound Name22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene
PubChem CID154174820
Molecular FormulaC31H18N2
Molecular Weight418.50 g/mol
Exact Mass418.15
IUPAC Name22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene
SMILESc1ccc2cc3c(ccc4c3ccc3cc5c(ccc6c7ccccc7[nH]c56)nc34)cc2c1
InChIInChI=1S/C31H18N2/c1-2-6-19-16-26-20(15-18(19)5-1)9-12-24-22(26)11-10-21-17-27-29(32-30(21)24)14-13-25-23-7-3-4-8-28(23)33-31(25)27/h1-17,33H
InChIKeyBJGAFUXOISNJAQ-UHFFFAOYSA-N
XLogP8.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene with MolForge

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Related Compounds

16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725
11-oxa-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
CID 134343889
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
11H-benzo[a]carbazole;5H-benzo[b]carbazole;7H-benzo[c]carbazole
CID 159182554
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole
CID 161231116
7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
CID 90223157
3-(hydroxymethyl)-11H-benzo[a]carbazol-2-ol
CID 44579437
17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene
CID 58471808
6-phenyl-5H-benzo[b]carbazole
CID 10756140
phenyl 2-hydroxy-11H-benzo[a]carbazole-3-carboxylate
CID 19933809
6-iodo-5H-benzo[b]carbazole
CID 166694598

Frequently Asked Questions

What is the IUPAC name of 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene?
The IUPAC name of 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene (CID 154174820) is 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene.
What is the SMILES notation for 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene?
The canonical SMILES for 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene is c1ccc2cc3c(ccc4c3ccc3cc5c(ccc6c7ccccc7[nH]c56)nc34)cc2c1.
What is the InChIKey of 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene?
The InChIKey is BJGAFUXOISNJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2/c1-2-6-19-16-26-20(15-18(19)5-1)9-12-24-22(26)11-10-21-17-27-29(32-30(21)24)14-13-25-23-7-3-4-8-28(23)33-31(25)27/h1-17,33H.
What are the key properties of 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene?
22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene has a molecular weight of 418.50 g/mol, XLogP of 8.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,33-diazaoctacyclo[16.15.0.02,15.05,14.07,12.020,32.021,29.023,28]tritriaconta-1(33),2(15),3,5,7,9,11,13,16,18,20(32),21(29),23,25,27,30-hexadecaene is sourced from PubChem (CID 154174820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).