chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)

C48H42B2Cl6F2FeN7O6PS2 — CID 139164331

IUPACchloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)
SMILESCSCCN(C)/C1=N\O[B-]2(F)O/N=C(c3ccccc3)/C(c3ccccc3)=N/O[B-](F)(ON=C1P(=S)(c1ccccc1)c1ccccc1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.ClC(Cl)Cl.ClC(Cl)Cl.[Fe+2]
InChIInChI=1S/C46H40B2F2N7O6PS2.2CHCl3.Fe/c1-57(33-34-66-2)45-46(64(65,39-29-17-7-18-30-39)40-31-19-8-20-32-40)56-63-48(50)60-53-43(37-25-13-5-14-26-37)41(35-21-9-3-10-22-35)51-58-47(49,62-55-45)59-52-42(36-23-11-4-12-24-36)44(54-61-48)38-27-15-6-16-28-38;2*2-1(3)4;/h3-32H,33-34H2,1-2H3;2*1H;/q-2;;;+2/b51-41+,52-42+,53-43+,54-44+,55-45-,56-46?;;;
InChIKeyIGXXDRFTIYTLAB-FBACJZNFSA-N
MW1236.20 g/mol
LogP12.56
Rot. Bonds10

About chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)

chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+) (PubChem CID 139164331) has the molecular formula C48H42B2Cl6F2FeN7O6PS2 and a molecular weight of 1236.20 g/mol. Its IUPAC name is chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+).

Molecular Properties

Compound Namechloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)
PubChem CID139164331
Molecular FormulaC48H42B2Cl6F2FeN7O6PS2
Molecular Weight1236.20 g/mol
Exact Mass1233.00
IUPAC Namechloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)
SMILESCSCCN(C)/C1=N\O[B-]2(F)O/N=C(c3ccccc3)/C(c3ccccc3)=N/O[B-](F)(ON=C1P(=S)(c1ccccc1)c1ccccc1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.ClC(Cl)Cl.ClC(Cl)Cl.[Fe+2]
InChIInChI=1S/C46H40B2F2N7O6PS2.2CHCl3.Fe/c1-57(33-34-66-2)45-46(64(65,39-29-17-7-18-30-39)40-31-19-8-20-32-40)56-63-48(50)60-53-43(37-25-13-5-14-26-37)41(35-21-9-3-10-22-35)51-58-47(49,62-55-45)59-52-42(36-23-11-4-12-24-36)44(54-61-48)38-27-15-6-16-28-38;2*2-1(3)4;/h3-32H,33-34H2,1-2H3;2*1H;/q-2;;;+2/b51-41+,52-42+,53-43+,54-44+,55-45-,56-46?;;;
InChIKeyIGXXDRFTIYTLAB-FBACJZNFSA-N
XLogP12.56
TPSA132.78 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.20
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)?
The IUPAC name of chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+) (CID 139164331) is chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+).
What is the SMILES notation for chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)?
The canonical SMILES for chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+) is CSCCN(C)/C1=N\O[B-]2(F)O/N=C(c3ccccc3)/C(c3ccccc3)=N/O[B-](F)(ON=C1P(=S)(c1ccccc1)c1ccccc1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.ClC(Cl)Cl.ClC(Cl)Cl.[Fe+2].
What is the InChIKey of chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)?
The InChIKey is IGXXDRFTIYTLAB-FBACJZNFSA-N. The full InChI is InChI=1S/C46H40B2F2N7O6PS2.2CHCl3.Fe/c1-57(33-34-66-2)45-46(64(65,39-29-17-7-18-30-39)40-31-19-8-20-32-40)56-63-48(50)60-53-43(37-25-13-5-14-26-37)41(35-21-9-3-10-22-35)51-58-47(49,62-55-45)59-52-42(36-23-11-4-12-24-36)44(54-61-48)38-27-15-6-16-28-38;2*2-1(3)4;/h3-32H,33-34H2,1-2H3;2*1H;/q-2;;;+2/b51-41+,52-42+,53-43+,54-44+,55-45-,56-46?;;;.
What are the key properties of chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+)?
chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+) has a molecular weight of 1236.20 g/mol, XLogP of 12.56, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;(3Z,5Z,10E,12E,16E,18E)-5-diphenylphosphinothioyl-1,8-difluoro-N-methyl-N-(2-methylsulfanylethyl)-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-amine;iron(2+) is sourced from PubChem (CID 139164331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).