ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene

C37H32N3+3 — CID 177317757

IUPACethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
SMILESCC.c1ccc2c(c1)-c1cccc[n+]1C1[n+]3ccccc3-c3ccccc3C2c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C35H26N3.C2H6/c1-4-16-28-25(13-1)31-19-7-10-22-36(31)35-37-23-11-8-20-32(37)26-14-2-5-17-29(26)34(28)30-18-6-3-15-27(30)33-21-9-12-24-38(33)35;1-2/h1-24,34-35H;1-2H3/q+3;
InChIKeyLLMWUHKDLHFFFJ-UHFFFAOYSA-N
MW518.68 g/mol
LogP6.94
Rot. Bonds

About ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene

ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene (PubChem CID 177317757) has the molecular formula C37H32N3+3 and a molecular weight of 518.68 g/mol. Its IUPAC name is ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene.

Molecular Properties

Compound Nameethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
PubChem CID177317757
Molecular FormulaC37H32N3+3
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Nameethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
SMILESCC.c1ccc2c(c1)-c1cccc[n+]1C1[n+]3ccccc3-c3ccccc3C2c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C35H26N3.C2H6/c1-4-16-28-25(13-1)31-19-7-10-22-36(31)35-37-23-11-8-20-32(37)26-14-2-5-17-29(26)34(28)30-18-6-3-15-27(30)33-21-9-12-24-38(33)35;1-2/h1-24,34-35H;1-2H3/q+3;
InChIKeyLLMWUHKDLHFFFJ-UHFFFAOYSA-N
XLogP6.94
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene with MolForge

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Related Compounds

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CID 170081511
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6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
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Frequently Asked Questions

What is the IUPAC name of ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
The IUPAC name of ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene (CID 177317757) is ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene.
What is the SMILES notation for ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
The canonical SMILES for ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene is CC.c1ccc2c(c1)-c1cccc[n+]1C1[n+]3ccccc3-c3ccccc3C2c2ccccc2-c2cccc[n+]21.
What is the InChIKey of ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
The InChIKey is LLMWUHKDLHFFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N3.C2H6/c1-4-16-28-25(13-1)31-19-7-10-22-36(31)35-37-23-11-8-20-32(37)26-14-2-5-17-29(26)34(28)30-18-6-3-15-27(30)33-21-9-12-24-38(33)35;1-2/h1-24,34-35H;1-2H3/q+3;.
What are the key properties of ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene has a molecular weight of 518.68 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene is sourced from PubChem (CID 177317757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).