4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde

C53H47BFN2O2+ — CID 174064569

IUPAC4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde
SMILESCOc1ccc(C2=CC(c3ccc(C=O)cc3)=[N+]3B(F)n4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4C(c4cccc5ccccc45)=C23)cc1
InChIInChI=1S/C53H47BFN2O2/c1-52(2,3)40-25-19-36(20-26-40)45-31-48(39-21-27-41(28-22-39)53(4,5)6)57-50(45)49(44-14-10-12-35-11-8-9-13-43(35)44)51-46(37-23-29-42(59-7)30-24-37)32-47(56(51)54(57)55)38-17-15-34(33-58)16-18-38/h8-33H,1-7H3/q+1
InChIKeyCPSJHIMHWRIPLM-UHFFFAOYSA-N
MW773.78 g/mol
LogP12.57
Rot. Bonds7

About 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde

4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde (PubChem CID 174064569) has the molecular formula C53H47BFN2O2+ and a molecular weight of 773.78 g/mol. Its IUPAC name is 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde
PubChem CID174064569
Molecular FormulaC53H47BFN2O2+
Molecular Weight773.78 g/mol
Exact Mass773.37
IUPAC Name4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde
SMILESCOc1ccc(C2=CC(c3ccc(C=O)cc3)=[N+]3B(F)n4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4C(c4cccc5ccccc45)=C23)cc1
InChIInChI=1S/C53H47BFN2O2/c1-52(2,3)40-25-19-36(20-26-40)45-31-48(39-21-27-41(28-22-39)53(4,5)6)57-50(45)49(44-14-10-12-35-11-8-9-13-43(35)44)51-46(37-23-29-42(59-7)30-24-37)32-47(56(51)54(57)55)38-17-15-34(33-58)16-18-38/h8-33H,1-7H3/q+1
InChIKeyCPSJHIMHWRIPLM-UHFFFAOYSA-N
XLogP12.57
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.78
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde?
The IUPAC name of 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde (CID 174064569) is 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde.
What is the SMILES notation for 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde?
The canonical SMILES for 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde is COc1ccc(C2=CC(c3ccc(C=O)cc3)=[N+]3B(F)n4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4C(c4cccc5ccccc45)=C23)cc1.
What is the InChIKey of 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde?
The InChIKey is CPSJHIMHWRIPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47BFN2O2/c1-52(2,3)40-25-19-36(20-26-40)45-31-48(39-21-27-41(28-22-39)53(4,5)6)57-50(45)49(44-14-10-12-35-11-8-9-13-43(35)44)51-46(37-23-29-42(59-7)30-24-37)32-47(56(51)54(57)55)38-17-15-34(33-58)16-18-38/h8-33H,1-7H3/q+1.
What are the key properties of 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde?
4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde has a molecular weight of 773.78 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde is sourced from PubChem (CID 174064569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).