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

C54H53BFN2O3+ — CID 174064556

IUPAC4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde
SMILESCOc1cc(C(C)(C)C)ccc1C1=C2C(c3ccc(C(C)(C)C)cc3)=CC(c3ccc(C=O)cc3)=[N+]2B(F)n2c(-c3ccc(C=O)cc3)cc(-c3ccc(C(C)(C)C)cc3)c21
InChIInChI=1S/C54H53BFN2O3/c1-52(2,3)40-23-19-36(20-24-40)44-30-46(38-15-11-34(32-59)12-16-38)57-50(44)49(43-28-27-42(54(7,8)9)29-48(43)61-10)51-45(37-21-25-41(26-22-37)53(4,5)6)31-47(58(51)55(57)56)39-17-13-35(33-60)14-18-39/h11-33H,1-10H3/q+1
InChIKeyYBJGYLYTTHBECR-UHFFFAOYSA-N
MW807.84 g/mol
LogP12.52
Rot. Bonds8

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

4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde (PubChem CID 174064556) has the molecular formula C54H53BFN2O3+ and a molecular weight of 807.84 g/mol. Its IUPAC name is 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde
PubChem CID174064556
Molecular FormulaC54H53BFN2O3+
Molecular Weight807.84 g/mol
Exact Mass807.41
IUPAC Name4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde
SMILESCOc1cc(C(C)(C)C)ccc1C1=C2C(c3ccc(C(C)(C)C)cc3)=CC(c3ccc(C=O)cc3)=[N+]2B(F)n2c(-c3ccc(C=O)cc3)cc(-c3ccc(C(C)(C)C)cc3)c21
InChIInChI=1S/C54H53BFN2O3/c1-52(2,3)40-23-19-36(20-24-40)44-30-46(38-15-11-34(32-59)12-16-38)57-50(44)49(43-28-27-42(54(7,8)9)29-48(43)61-10)51-45(37-21-25-41(26-22-37)53(4,5)6)31-47(58(51)55(57)56)39-17-13-35(33-60)14-18-39/h11-33H,1-10H3/q+1
InChIKeyYBJGYLYTTHBECR-UHFFFAOYSA-N
XLogP12.52
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.84
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde?
The IUPAC name of 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde (CID 174064556) is 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde.
What is the SMILES notation for 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde?
The canonical SMILES for 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde is COc1cc(C(C)(C)C)ccc1C1=C2C(c3ccc(C(C)(C)C)cc3)=CC(c3ccc(C=O)cc3)=[N+]2B(F)n2c(-c3ccc(C=O)cc3)cc(-c3ccc(C(C)(C)C)cc3)c21.
What is the InChIKey of 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde?
The InChIKey is YBJGYLYTTHBECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53BFN2O3/c1-52(2,3)40-23-19-36(20-24-40)44-30-46(38-15-11-34(32-59)12-16-38)57-50(44)49(43-28-27-42(54(7,8)9)29-48(43)61-10)51-45(37-21-25-41(26-22-37)53(4,5)6)31-47(58(51)55(57)56)39-17-13-35(33-60)14-18-39/h11-33H,1-10H3/q+1.
What are the key properties of 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde?
4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde has a molecular weight of 807.84 g/mol, XLogP of 12.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde is sourced from PubChem (CID 174064556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).