6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C63H59BF2N2O3 — CID 71500216

IUPAC6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCCCOc1ccc(C2=C(c3ccccc3)C(c3ccccc3)=[N+]3C2=C(c2ccc(OCCCC)cc2)c2c(-c4ccc(OCCCC)cc4)c(-c4ccccc4)c(-c4ccccc4)n2[B-]3(F)F)cc1
InChIInChI=1S/C63H59BF2N2O3/c1-4-7-42-69-52-36-30-47(31-37-52)57-55(45-22-14-10-15-23-45)60(50-26-18-12-19-27-50)67-62(57)59(49-34-40-54(41-35-49)71-44-9-6-3)63-58(48-32-38-53(39-33-48)70-43-8-5-2)56(46-24-16-11-17-25-46)61(68(63)64(67,65)66)51-28-20-13-21-29-51/h10-41H,4-9,42-44H2,1-3H3
InChIKeyBWKWCIZRMQFLEU-UHFFFAOYSA-N
MW940.98 g/mol
LogP16.15
Rot. Bonds19

About 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71500216) has the molecular formula C63H59BF2N2O3 and a molecular weight of 940.98 g/mol. Its IUPAC name is 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID71500216
Molecular FormulaC63H59BF2N2O3
Molecular Weight940.98 g/mol
Exact Mass940.46
IUPAC Name6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCCCOc1ccc(C2=C(c3ccccc3)C(c3ccccc3)=[N+]3C2=C(c2ccc(OCCCC)cc2)c2c(-c4ccc(OCCCC)cc4)c(-c4ccccc4)c(-c4ccccc4)n2[B-]3(F)F)cc1
InChIInChI=1S/C63H59BF2N2O3/c1-4-7-42-69-52-36-30-47(31-37-52)57-55(45-22-14-10-15-23-45)60(50-26-18-12-19-27-50)67-62(57)59(49-34-40-54(41-35-49)71-44-9-6-3)63-58(48-32-38-53(39-33-48)70-43-8-5-2)56(46-24-16-11-17-25-46)61(68(63)64(67,65)66)51-28-20-13-21-29-51/h10-41H,4-9,42-44H2,1-3H3
InChIKeyBWKWCIZRMQFLEU-UHFFFAOYSA-N
XLogP16.15
TPSA35.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.98
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Difluoro-5,11-diiodo-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145987396
Bodilisant
CID 71528209
2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 72713737
4,12-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-difluoro-5,11-diiodo-6,10-dimethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145979712
2,2-Difluoro-5,11-diiodo-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162643696
8-[4-(8-Bromooctoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162655383
2,2-Difluoro-11-iodo-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162659301
8-[4-(4-Bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162666592
4-[(E)-2-[2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethenyl]-N,N-dimethylaniline
CID 168273725
2,2-Difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162650519
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-(4-prop-2-ynoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 72713736

Frequently Asked Questions

What is the IUPAC name of 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71500216) is 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCCCOc1ccc(C2=C(c3ccccc3)C(c3ccccc3)=[N+]3C2=C(c2ccc(OCCCC)cc2)c2c(-c4ccc(OCCCC)cc4)c(-c4ccccc4)c(-c4ccccc4)n2[B-]3(F)F)cc1.
What is the InChIKey of 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is BWKWCIZRMQFLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BF2N2O3/c1-4-7-42-69-52-36-30-47(31-37-52)57-55(45-22-14-10-15-23-45)60(50-26-18-12-19-27-50)67-62(57)59(49-34-40-54(41-35-49)71-44-9-6-3)63-58(48-32-38-53(39-33-48)70-43-8-5-2)56(46-24-16-11-17-25-46)61(68(63)64(67,65)66)51-28-20-13-21-29-51/h10-41H,4-9,42-44H2,1-3H3.
What are the key properties of 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 940.98 g/mol, XLogP of 16.15, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,10-tris(4-butoxyphenyl)-2,2-difluoro-4,5,11,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71500216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).