1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium

C24H18BNO3 — CID 139043703

IUPAC1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium
SMILESc1cc[n+]([B-]23Oc4ccccc4C(c4ccccc4O2)c2ccccc2O3)cc1
InChIInChI=1S/C24H18BNO3/c1-8-16-26(17-9-1)25-27-21-13-5-2-10-18(21)24(19-11-3-6-14-22(19)28-25)20-12-4-7-15-23(20)29-25/h1-17,24H
InChIKeyIMSHACPYUGXMFD-UHFFFAOYSA-N
MW379.22 g/mol
LogP4.30
Rot. Bonds1

About 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium

1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium (PubChem CID 139043703) has the molecular formula C24H18BNO3 and a molecular weight of 379.22 g/mol. Its IUPAC name is 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium
PubChem CID139043703
Molecular FormulaC24H18BNO3
Molecular Weight379.22 g/mol
Exact Mass379.14
IUPAC Name1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium
SMILESc1cc[n+]([B-]23Oc4ccccc4C(c4ccccc4O2)c2ccccc2O3)cc1
InChIInChI=1S/C24H18BNO3/c1-8-16-26(17-9-1)25-27-21-13-5-2-10-18(21)24(19-11-3-6-14-22(19)28-25)20-12-4-7-15-23(20)29-25/h1-17,24H
InChIKeyIMSHACPYUGXMFD-UHFFFAOYSA-N
XLogP4.30
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium?
The IUPAC name of 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium (CID 139043703) is 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium.
What is the SMILES notation for 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium?
The canonical SMILES for 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium is c1cc[n+]([B-]23Oc4ccccc4C(c4ccccc4O2)c2ccccc2O3)cc1.
What is the InChIKey of 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium?
The InChIKey is IMSHACPYUGXMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BNO3/c1-8-16-26(17-9-1)25-27-21-13-5-2-10-18(21)24(19-11-3-6-14-22(19)28-25)20-12-4-7-15-23(20)29-25/h1-17,24H.
What are the key properties of 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium?
1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium has a molecular weight of 379.22 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,10,23-trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium is sourced from PubChem (CID 139043703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).