[4-(2,2-difluoro-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-perylen-3-ylbutanoate

C45H39BF2N2O2 — CID 164810449

IUPAC[4-(2,2-difluoro-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-perylen-3-ylbutanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C45H39BF2N2O2/c1-25-23-33(24-26(2)40(25)43-44-27(3)21-29(5)49(44)46(47,48)50-30(6)22-28(4)45(43)50)52-39(51)18-9-11-31-19-20-38-36-16-8-13-32-12-7-15-35(41(32)36)37-17-10-14-34(31)42(37)38/h7-8,10,12-17,19-24H,9,11,18H2,1-6H3
InChIKeyIRHDOGINHYBTBC-UHFFFAOYSA-N
MW688.63 g/mol
LogP11.13
Rot. Bonds6

About [4-(2,2-difluoro-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-perylen-3-ylbutanoate

[4-(2,2-difluoro-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-perylen-3-ylbutanoate (PubChem CID 164810449) has the molecular formula C45H39BF2N2O2 and a molecular weight of 688.63 g/mol. Its IUPAC name is [4-(2,2-difluoro-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-perylen-3-ylbutanoate.

Molecular Properties

Compound Name[4-(2,2-difluoro-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-perylen-3-ylbutanoate
PubChem CID164810449
Molecular FormulaC45H39BF2N2O2
Molecular Weight688.63 g/mol
Exact Mass688.31
IUPAC Name[4-(2,2-difluoro-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-perylen-3-ylbutanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C45H39BF2N2O2/c1-25-23-33(24-26(2)40(25)43-44-27(3)21-29(5)49(44)46(47,48)50-30(6)22-28(4)45(43)50)52-39(51)18-9-11-31-19-20-38-36-16-8-13-32-12-7-15-35(41(32)36)37-17-10-14-34(31)42(37)38/h7-8,10,12-17,19-24H,9,11,18H2,1-6H3
InChIKeyIRHDOGINHYBTBC-UHFFFAOYSA-N
XLogP11.13
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-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-perylen-3-ylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-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-perylen-3-ylbutanoate?
The IUPAC name of [4-(2,2-difluoro-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-perylen-3-ylbutanoate (CID 164810449) is [4-(2,2-difluoro-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-perylen-3-ylbutanoate.
What is the SMILES notation for [4-(2,2-difluoro-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-perylen-3-ylbutanoate?
The canonical SMILES for [4-(2,2-difluoro-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-perylen-3-ylbutanoate is CC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of [4-(2,2-difluoro-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-perylen-3-ylbutanoate?
The InChIKey is IRHDOGINHYBTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39BF2N2O2/c1-25-23-33(24-26(2)40(25)43-44-27(3)21-29(5)49(44)46(47,48)50-30(6)22-28(4)45(43)50)52-39(51)18-9-11-31-19-20-38-36-16-8-13-32-12-7-15-35(41(32)36)37-17-10-14-34(31)42(37)38/h7-8,10,12-17,19-24H,9,11,18H2,1-6H3.
What are the key properties of [4-(2,2-difluoro-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-perylen-3-ylbutanoate?
[4-(2,2-difluoro-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-perylen-3-ylbutanoate has a molecular weight of 688.63 g/mol, XLogP of 11.13, 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-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-perylen-3-ylbutanoate is sourced from PubChem (CID 164810449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).