[4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate

C60H40BF11IN2O2- — CID 163676003

IUPAC[4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate
SMILESCc1cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc(C)c1C1=C2C=C3CCc4ccccc4C3=IN2[B-](F)(F)n2c1cc1c2-c2ccccc2CC1
InChIInChI=1S/C60H40BF11IN2O2/c1-30-26-37(27-31(2)50(30)55-47-29-36-17-15-33-9-4-6-12-39(33)57(36)74(47)61(71,72)75-48(55)28-35-16-14-32-8-3-5-11-38(32)56(35)73-75)77-49(76)13-7-10-34-18-19-40-42-21-24-45(59(65,66)67)54-46(60(68,69)70)25-22-43(53(42)54)41-20-23-44(58(62,63)64)51(34)52(40)41/h3-6,8-9,11-12,18-29H,7,10,13-17H2,1-2H3/q-1
InChIKeyJGTGOQSUGZLNAI-UHFFFAOYSA-N
MW1167.69 g/mol
LogP17.20
Rot. Bonds6

About [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate

[4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate (PubChem CID 163676003) has the molecular formula C60H40BF11IN2O2- and a molecular weight of 1167.69 g/mol. Its IUPAC name is [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate.

Molecular Properties

Compound Name[4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate
PubChem CID163676003
Molecular FormulaC60H40BF11IN2O2-
Molecular Weight1167.69 g/mol
Exact Mass1167.21
IUPAC Name[4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate
SMILESCc1cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc(C)c1C1=C2C=C3CCc4ccccc4C3=IN2[B-](F)(F)n2c1cc1c2-c2ccccc2CC1
InChIInChI=1S/C60H40BF11IN2O2/c1-30-26-37(27-31(2)50(30)55-47-29-36-17-15-33-9-4-6-12-39(33)57(36)74(47)61(71,72)75-48(55)28-35-16-14-32-8-3-5-11-38(32)56(35)73-75)77-49(76)13-7-10-34-18-19-40-42-21-24-45(59(65,66)67)54-46(60(68,69)70)25-22-43(53(42)54)41-20-23-44(58(62,63)64)51(34)52(40)41/h3-6,8-9,11-12,18-29H,7,10,13-17H2,1-2H3/q-1
InChIKeyJGTGOQSUGZLNAI-UHFFFAOYSA-N
XLogP17.20
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.69
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate?
The IUPAC name of [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate (CID 163676003) is [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate.
What is the SMILES notation for [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate?
The canonical SMILES for [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate is Cc1cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc(C)c1C1=C2C=C3CCc4ccccc4C3=IN2[B-](F)(F)n2c1cc1c2-c2ccccc2CC1.
What is the InChIKey of [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate?
The InChIKey is JGTGOQSUGZLNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BF11IN2O2/c1-30-26-37(27-31(2)50(30)55-47-29-36-17-15-33-9-4-6-12-39(33)57(36)74(47)61(71,72)75-48(55)28-35-16-14-32-8-3-5-11-38(32)56(35)73-75)77-49(76)13-7-10-34-18-19-40-42-21-24-45(59(65,66)67)54-46(60(68,69)70)25-22-43(53(42)54)41-20-23-44(58(62,63)64)51(34)52(40)41/h3-6,8-9,11-12,18-29H,7,10,13-17H2,1-2H3/q-1.
What are the key properties of [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate?
[4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate has a molecular weight of 1167.69 g/mol, XLogP of 17.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-29λ3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate is sourced from PubChem (CID 163676003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).