[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate

C53H53BF2I2N2O2 — CID 164810465

IUPAC[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C53H53BF2I2N2O2/c1-27-21-37(22-28(2)44(27)47-50-29(3)48(57)31(5)59(50)54(55,56)60-32(6)49(58)30(4)51(47)60)62-43(61)18-13-15-33-19-20-40-42-26-36(53(10,11)12)24-34-23-35(52(7,8)9)25-41(45(34)42)39-17-14-16-38(33)46(39)40/h14,16-17,19-26H,13,15,18H2,1-12H3
InChIKeyJAFCESKXPBWCEO-UHFFFAOYSA-N
MW1052.63 g/mol
LogP15.09
Rot. Bonds6

About [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate

[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate (PubChem CID 164810465) has the molecular formula C53H53BF2I2N2O2 and a molecular weight of 1052.63 g/mol. Its IUPAC name is [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate.

Molecular Properties

Compound Name[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
PubChem CID164810465
Molecular FormulaC53H53BF2I2N2O2
Molecular Weight1052.63 g/mol
Exact Mass1052.23
IUPAC Name[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C53H53BF2I2N2O2/c1-27-21-37(22-28(2)44(27)47-50-29(3)48(57)31(5)59(50)54(55,56)60-32(6)49(58)30(4)51(47)60)62-43(61)18-13-15-33-19-20-40-42-26-36(53(10,11)12)24-34-23-35(52(7,8)9)25-41(45(34)42)39-17-14-16-38(33)46(39)40/h14,16-17,19-26H,13,15,18H2,1-12H3
InChIKeyJAFCESKXPBWCEO-UHFFFAOYSA-N
XLogP15.09
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.63
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
The IUPAC name of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate (CID 164810465) is [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate.
What is the SMILES notation for [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
The canonical SMILES for [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate is CC1=C(I)C(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)c(I)c(C)n1[B-]2(F)F.
What is the InChIKey of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
The InChIKey is JAFCESKXPBWCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53BF2I2N2O2/c1-27-21-37(22-28(2)44(27)47-50-29(3)48(57)31(5)59(50)54(55,56)60-32(6)49(58)30(4)51(47)60)62-43(61)18-13-15-33-19-20-40-42-26-36(53(10,11)12)24-34-23-35(52(7,8)9)25-41(45(34)42)39-17-14-16-38(33)46(39)40/h14,16-17,19-26H,13,15,18H2,1-12H3.
What are the key properties of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate has a molecular weight of 1052.63 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate is sourced from PubChem (CID 164810465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).