3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene

C25H16BN2O2+ — CID 158446542

IUPAC3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene
SMILESCc1cc2c3[n+](c1)Cc1cccc(c1-3)B1Oc3cc4oc5ccccc5c4cc3N12
InChIInChI=1S/C25H16BN2O2/c1-14-9-20-25-24-15(13-27(25)12-14)5-4-7-18(24)26-28(20)19-10-17-16-6-2-3-8-21(16)29-22(17)11-23(19)30-26/h2-12H,13H2,1H3/q+1
InChIKeyATMKOJCLXABFFZ-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.45
Rot. Bonds

About 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene

3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene (PubChem CID 158446542) has the molecular formula C25H16BN2O2+ and a molecular weight of 387.23 g/mol. Its IUPAC name is 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene.

Molecular Properties

Compound Name3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene
PubChem CID158446542
Molecular FormulaC25H16BN2O2+
Molecular Weight387.23 g/mol
Exact Mass387.13
IUPAC Name3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene
SMILESCc1cc2c3[n+](c1)Cc1cccc(c1-3)B1Oc3cc4oc5ccccc5c4cc3N12
InChIInChI=1S/C25H16BN2O2/c1-14-9-20-25-24-15(13-27(25)12-14)5-4-7-18(24)26-28(20)19-10-17-16-6-2-3-8-21(16)29-22(17)11-23(19)30-26/h2-12H,13H2,1H3/q+1
InChIKeyATMKOJCLXABFFZ-UHFFFAOYSA-N
XLogP4.45
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene with MolForge

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Related Compounds

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26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene
CID 174123065
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CID 118151066
5,23-di(dibenzofuran-2-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
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2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene
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9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene
CID 159907413

Frequently Asked Questions

What is the IUPAC name of 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene?
The IUPAC name of 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene (CID 158446542) is 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene.
What is the SMILES notation for 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene?
The canonical SMILES for 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene is Cc1cc2c3[n+](c1)Cc1cccc(c1-3)B1Oc3cc4oc5ccccc5c4cc3N12.
What is the InChIKey of 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene?
The InChIKey is ATMKOJCLXABFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BN2O2/c1-14-9-20-25-24-15(13-27(25)12-14)5-4-7-18(24)26-28(20)19-10-17-16-6-2-3-8-21(16)29-22(17)11-23(19)30-26/h2-12H,13H2,1H3/q+1.
What are the key properties of 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene?
3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene has a molecular weight of 387.23 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene is sourced from PubChem (CID 158446542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).