4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C50H47BBr2FN2+ — CID 174099722

IUPAC4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(Br)cc4)=[N+]3B(F)n3c(-c4ccc(Br)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)c(C)c1
InChIInChI=1S/C50H47BBr2FN2/c1-30-26-31(2)45(32(3)27-30)46-47-41(33-10-18-37(19-11-33)49(4,5)6)28-43(35-14-22-39(52)23-15-35)55(47)51(54)56-44(36-16-24-40(53)25-17-36)29-42(48(46)56)34-12-20-38(21-13-34)50(7,8)9/h10-29H,1-9H3/q+1
InChIKeyOSPIVNWUYORSLQ-UHFFFAOYSA-N
MW865.56 g/mol
LogP14.04
Rot. Bonds5

About 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 174099722) has the molecular formula C50H47BBr2FN2+ and a molecular weight of 865.56 g/mol. Its IUPAC name is 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID174099722
Molecular FormulaC50H47BBr2FN2+
Molecular Weight865.56 g/mol
Exact Mass863.22
IUPAC Name4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(Br)cc4)=[N+]3B(F)n3c(-c4ccc(Br)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)c(C)c1
InChIInChI=1S/C50H47BBr2FN2/c1-30-26-31(2)45(32(3)27-30)46-47-41(33-10-18-37(19-11-33)49(4,5)6)28-43(35-14-22-39(52)23-15-35)55(47)51(54)56-44(36-16-24-40(53)25-17-36)29-42(48(46)56)34-12-20-38(21-13-34)50(7,8)9/h10-29H,1-9H3/q+1
InChIKeyOSPIVNWUYORSLQ-UHFFFAOYSA-N
XLogP14.04
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.56
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 174099722) is 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1cc(C)c(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(Br)cc4)=[N+]3B(F)n3c(-c4ccc(Br)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)c(C)c1.
What is the InChIKey of 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is OSPIVNWUYORSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47BBr2FN2/c1-30-26-31(2)45(32(3)27-30)46-47-41(33-10-18-37(19-11-33)49(4,5)6)28-43(35-14-22-39(52)23-15-35)55(47)51(54)56-44(36-16-24-40(53)25-17-36)29-42(48(46)56)34-12-20-38(21-13-34)50(7,8)9/h10-29H,1-9H3/q+1.
What are the key properties of 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 865.56 g/mol, XLogP of 14.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 174099722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).