1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

C30H20N3+3 — CID 59348363

IUPAC1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2ccccc2=C2C=c3ccccc3=[N+]3C=c4ccccc4=[N+]4C=c5ccccc5=[N+]1C234
InChIInChI=1S/C30H20N3/c1-5-13-25-22(10-1)18-31-28-15-7-3-12-24(28)20-33-29-16-8-4-11-23(29)19-32-27-14-6-2-9-21(27)17-26(25)30(31,32)33/h1-20H/q+3
InChIKeyAHMWTWHILQTBCI-UHFFFAOYSA-N
MW422.51 g/mol
LogP-1.89
Rot. Bonds

About 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (PubChem CID 59348363) has the molecular formula C30H20N3+3 and a molecular weight of 422.51 g/mol. Its IUPAC name is 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Name1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
PubChem CID59348363
Molecular FormulaC30H20N3+3
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2ccccc2=C2C=c3ccccc3=[N+]3C=c4ccccc4=[N+]4C=c5ccccc5=[N+]1C234
InChIInChI=1S/C30H20N3/c1-5-13-25-22(10-1)18-31-28-15-7-3-12-24(28)20-33-29-16-8-4-11-23(29)19-32-27-14-6-2-9-21(27)17-26(25)30(31,32)33/h1-20H/q+3
InChIKeyAHMWTWHILQTBCI-UHFFFAOYSA-N
XLogP-1.89
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene with MolForge

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Related Compounds

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1,9,17,25-Tetrazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
CID 20756022
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2,8-Diazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,9,11,13,15,17-octaene
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9H-pyrido[2,1-b]quinazoline;hydrochloride
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3-pent-4-enyl-2H-quinazoline
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3-butyl-2H-quinazoline
CID 175985215

Frequently Asked Questions

What is the IUPAC name of 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The IUPAC name of 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (CID 59348363) is 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is C1=c2ccccc2=C2C=c3ccccc3=[N+]3C=c4ccccc4=[N+]4C=c5ccccc5=[N+]1C234.
What is the InChIKey of 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The InChIKey is AHMWTWHILQTBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N3/c1-5-13-25-22(10-1)18-31-28-15-7-3-12-24(28)20-33-29-16-8-4-11-23(29)19-32-27-14-6-2-9-21(27)17-26(25)30(31,32)33/h1-20H/q+3.
What are the key properties of 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene has a molecular weight of 422.51 g/mol, XLogP of -1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,17-triazoniaoctacyclo[15.15.1.02,7.09,33.010,15.018,23.025,33.026,31]tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 59348363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).