2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C40H36BN — CID 58159815

IUPAC2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCc1ccc(C2=C(c3ccc4ccccc4c3)[B-](c3ccccc3)(c3ccc(C)cc3)[N+](C)(C)c3ccccc32)cc1
InChIInChI=1S/C40H36BN/c1-29-18-22-32(23-19-29)39-37-16-10-11-17-38(37)42(3,4)41(35-14-6-5-7-15-35,36-26-20-30(2)21-27-36)40(39)34-25-24-31-12-8-9-13-33(31)28-34/h5-28H,1-4H3
InChIKeyVSGDNGFFYWEYLE-UHFFFAOYSA-N
MW541.55 g/mol
LogP8.30
Rot. Bonds4

About 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 58159815) has the molecular formula C40H36BN and a molecular weight of 541.55 g/mol. Its IUPAC name is 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID58159815
Molecular FormulaC40H36BN
Molecular Weight541.55 g/mol
Exact Mass541.29
IUPAC Name2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCc1ccc(C2=C(c3ccc4ccccc4c3)[B-](c3ccccc3)(c3ccc(C)cc3)[N+](C)(C)c3ccccc32)cc1
InChIInChI=1S/C40H36BN/c1-29-18-22-32(23-19-29)39-37-16-10-11-17-38(37)42(3,4)41(35-14-6-5-7-15-35,36-26-20-30(2)21-27-36)40(39)34-25-24-31-12-8-9-13-33(31)28-34/h5-28H,1-4H3
InChIKeyVSGDNGFFYWEYLE-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 58159815) is 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is Cc1ccc(C2=C(c3ccc4ccccc4c3)[B-](c3ccccc3)(c3ccc(C)cc3)[N+](C)(C)c3ccccc32)cc1.
What is the InChIKey of 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is VSGDNGFFYWEYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BN/c1-29-18-22-32(23-19-29)39-37-16-10-11-17-38(37)42(3,4)41(35-14-6-5-7-15-35,36-26-20-30(2)21-27-36)40(39)34-25-24-31-12-8-9-13-33(31)28-34/h5-28H,1-4H3.
What are the key properties of 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 541.55 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,5-bis(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 58159815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).