8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene

C30H23BN2 — CID 147353597

IUPAC8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene
SMILESC1=CC2C3B(c4ccccc4N(c4ccccc4)C3=C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C30H23BN2/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31/h1-21,28,30H
InChIKeyDFWQIDUMUFQCGK-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.79
Rot. Bonds2

About 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene

8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene (PubChem CID 147353597) has the molecular formula C30H23BN2 and a molecular weight of 422.34 g/mol. Its IUPAC name is 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene.

Molecular Properties

Compound Name8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene
PubChem CID147353597
Molecular FormulaC30H23BN2
Molecular Weight422.34 g/mol
Exact Mass422.20
IUPAC Name8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene
SMILESC1=CC2C3B(c4ccccc4N(c4ccccc4)C3=C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C30H23BN2/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31/h1-21,28,30H
InChIKeyDFWQIDUMUFQCGK-UHFFFAOYSA-N
XLogP5.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene with MolForge

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Related Compounds

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CID 170778525
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8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
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CID 148719639
2-(6-methylcyclohexa-2,4-dien-1-yl)-8,14,20,26-tetraphenyl-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene?
The IUPAC name of 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene (CID 147353597) is 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene.
What is the SMILES notation for 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene?
The canonical SMILES for 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene is C1=CC2C3B(c4ccccc4N(c4ccccc4)C3=C1)c1ccccc1N2c1ccccc1.
What is the InChIKey of 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene?
The InChIKey is DFWQIDUMUFQCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BN2/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31/h1-21,28,30H.
What are the key properties of 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene?
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene has a molecular weight of 422.34 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,15,17,19-octaene is sourced from PubChem (CID 147353597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).