4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol

C29H23BF2N2O3 — CID 11191160

IUPAC4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol
SMILESCOc1ccc(C2=[N+]3C(=C(c4ccc(O)cc4)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C29H23BF2N2O3/c1-36-23-11-5-19(6-12-23)25-15-17-27-29(21-3-9-22(35)10-4-21)28-18-16-26(34(28)30(31,32)33(25)27)20-7-13-24(37-2)14-8-20/h3-18,35H,1-2H3
InChIKeyAHWCRMPGHBPTRU-UHFFFAOYSA-N
MW496.32 g/mol
LogP5.95
Rot. Bonds5

About 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol

4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol (PubChem CID 11191160) has the molecular formula C29H23BF2N2O3 and a molecular weight of 496.32 g/mol. Its IUPAC name is 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol.

Molecular Properties

Compound Name4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol
PubChem CID11191160
Molecular FormulaC29H23BF2N2O3
Molecular Weight496.32 g/mol
Exact Mass496.18
IUPAC Name4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol
SMILESCOc1ccc(C2=[N+]3C(=C(c4ccc(O)cc4)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C29H23BF2N2O3/c1-36-23-11-5-19(6-12-23)25-15-17-27-29(21-3-9-22(35)10-4-21)28-18-16-26(34(28)30(31,32)33(25)27)20-7-13-24(37-2)14-8-20/h3-18,35H,1-2H3
InChIKeyAHWCRMPGHBPTRU-UHFFFAOYSA-N
XLogP5.95
TPSA46.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol?
The IUPAC name of 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol (CID 11191160) is 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol.
What is the SMILES notation for 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol?
The canonical SMILES for 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol is COc1ccc(C2=[N+]3C(=C(c4ccc(O)cc4)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1.
What is the InChIKey of 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol?
The InChIKey is AHWCRMPGHBPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BF2N2O3/c1-36-23-11-5-19(6-12-23)25-15-17-27-29(21-3-9-22(35)10-4-21)28-18-16-26(34(28)30(31,32)33(25)27)20-7-13-24(37-2)14-8-20/h3-18,35H,1-2H3.
What are the key properties of 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol?
4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol has a molecular weight of 496.32 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol is sourced from PubChem (CID 11191160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).