16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene

C39H27BN2O — CID 139171858

IUPAC16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene
SMILESc1ccc(-n2c3[n+](c4c5ccccc5c5ccccc5c42)[B-](c2ccccc2)(c2ccccc2)Oc2ccccc2-3)cc1
InChIInChI=1S/C39H27BN2O/c1-4-16-28(17-5-1)40(29-18-6-2-7-19-29)42-38-34-25-13-11-23-32(34)31-22-10-12-24-33(31)37(38)41(30-20-8-3-9-21-30)39(42)35-26-14-15-27-36(35)43-40/h1-27H
InChIKeyLIJPDRVJATWQCK-UHFFFAOYSA-N
MW550.47 g/mol
LogP7.39
Rot. Bonds3

About 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene

16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene (PubChem CID 139171858) has the molecular formula C39H27BN2O and a molecular weight of 550.47 g/mol. Its IUPAC name is 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene.

Molecular Properties

Compound Name16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene
PubChem CID139171858
Molecular FormulaC39H27BN2O
Molecular Weight550.47 g/mol
Exact Mass550.22
IUPAC Name16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene
SMILESc1ccc(-n2c3[n+](c4c5ccccc5c5ccccc5c42)[B-](c2ccccc2)(c2ccccc2)Oc2ccccc2-3)cc1
InChIInChI=1S/C39H27BN2O/c1-4-16-28(17-5-1)40(29-18-6-2-7-19-29)42-38-34-25-13-11-23-32(34)31-22-10-12-24-33(31)37(38)41(30-20-8-3-9-21-30)39(42)35-26-14-15-27-36(35)43-40/h1-27H
InChIKeyLIJPDRVJATWQCK-UHFFFAOYSA-N
XLogP7.39
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene?
The IUPAC name of 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene (CID 139171858) is 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene.
What is the SMILES notation for 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene?
The canonical SMILES for 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene is c1ccc(-n2c3[n+](c4c5ccccc5c5ccccc5c42)[B-](c2ccccc2)(c2ccccc2)Oc2ccccc2-3)cc1.
What is the InChIKey of 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene?
The InChIKey is LIJPDRVJATWQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27BN2O/c1-4-16-28(17-5-1)40(29-18-6-2-7-19-29)42-38-34-25-13-11-23-32(34)31-22-10-12-24-33(31)37(38)41(30-20-8-3-9-21-30)39(42)35-26-14-15-27-36(35)43-40/h1-27H.
What are the key properties of 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene?
16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene has a molecular weight of 550.47 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16,25-triphenyl-17-oxa-25-aza-15-azonia-16-boranuidahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18,20,22-undecaene is sourced from PubChem (CID 139171858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).