7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

C31H22BNO — CID 139129271

IUPAC7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3ccc(-c4cccc5ccccc45)c4ccc[n+]2c34)cc1
InChIInChI=1S/C31H22BNO/c1-3-13-24(14-4-1)32(25-15-5-2-6-16-25)33-22-10-19-29-28(20-21-30(34-32)31(29)33)27-18-9-12-23-11-7-8-17-26(23)27/h1-22H
InChIKeyYSOFPCJYIHIAHN-UHFFFAOYSA-N
MW435.34 g/mol
LogP5.44
Rot. Bonds3

About 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (PubChem CID 139129271) has the molecular formula C31H22BNO and a molecular weight of 435.34 g/mol. Its IUPAC name is 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.

Molecular Properties

Compound Name7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
PubChem CID139129271
Molecular FormulaC31H22BNO
Molecular Weight435.34 g/mol
Exact Mass435.18
IUPAC Name7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3ccc(-c4cccc5ccccc45)c4ccc[n+]2c34)cc1
InChIInChI=1S/C31H22BNO/c1-3-13-24(14-4-1)32(25-15-5-2-6-16-25)33-22-10-19-29-28(20-21-30(34-32)31(29)33)27-18-9-12-23-11-7-8-17-26(23)27/h1-22H
InChIKeyYSOFPCJYIHIAHN-UHFFFAOYSA-N
XLogP5.44
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene with MolForge

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Related Compounds

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CID 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139199172
1-naphthalen-1-ylnaphthalene;ruthenium(2+);dichloride
CID 11327769
diphenylphosphane;1-naphthalen-1-ylnaphthalene
CID 69376174
9,10-bis(2-naphthalen-1-ylphenyl)anthracene
CID 22138017
1-naphthalen-1-ylnaphthalene;phenol
CID 174330284
1,2-dinaphthalen-1-yltriphenylene
CID 166134407

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The IUPAC name of 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (CID 139129271) is 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.
What is the SMILES notation for 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The canonical SMILES for 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is c1ccc([B-]2(c3ccccc3)Oc3ccc(-c4cccc5ccccc45)c4ccc[n+]2c34)cc1.
What is the InChIKey of 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The InChIKey is YSOFPCJYIHIAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BNO/c1-3-13-24(14-4-1)32(25-15-5-2-6-16-25)33-22-10-19-29-28(20-21-30(34-32)31(29)33)27-18-9-12-23-11-7-8-17-26(23)27/h1-22H.
What are the key properties of 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene has a molecular weight of 435.34 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is sourced from PubChem (CID 139129271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).