7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine

C61H41F3N2O2 — CID 90140428

IUPAC7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)C(C)(C)c2c-4ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C61H41F3N2O2/c1-36-18-24-41(25-19-36)65(53-14-8-12-49-46-10-4-6-16-55(46)67-58(49)53)43-26-20-37-34-51-48-30-21-38-32-44(29-31-45(38)57(48)60(2,3)52(51)35-39(37)33-43)66(42-27-22-40(23-28-42)61(62,63)64)54-15-9-13-50-47-11-5-7-17-56(47)68-59(50)54/h4-35H,1-3H3
InChIKeyODROIEHCCXUDMB-UHFFFAOYSA-N
MW891.01 g/mol
LogP18.36
Rot. Bonds6

About 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine

7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine (PubChem CID 90140428) has the molecular formula C61H41F3N2O2 and a molecular weight of 891.01 g/mol. Its IUPAC name is 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine.

Molecular Properties

Compound Name7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
PubChem CID90140428
Molecular FormulaC61H41F3N2O2
Molecular Weight891.01 g/mol
Exact Mass890.31
IUPAC Name7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)C(C)(C)c2c-4ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C61H41F3N2O2/c1-36-18-24-41(25-19-36)65(53-14-8-12-49-46-10-4-6-16-55(46)67-58(49)53)43-26-20-37-34-51-48-30-21-38-32-44(29-31-45(38)57(48)60(2,3)52(51)35-39(37)33-43)66(42-27-22-40(23-28-42)61(62,63)64)54-15-9-13-50-47-11-5-7-17-56(47)68-59(50)54/h4-35H,1-3H3
InChIKeyODROIEHCCXUDMB-UHFFFAOYSA-N
XLogP18.36
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.01
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine 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 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine?
The IUPAC name of 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine (CID 90140428) is 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine.
What is the SMILES notation for 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine?
The canonical SMILES for 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine is Cc1ccc(N(c2ccc3cc4c(cc3c2)C(C)(C)c2c-4ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc23)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine?
The InChIKey is ODROIEHCCXUDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41F3N2O2/c1-36-18-24-41(25-19-36)65(53-14-8-12-49-46-10-4-6-16-55(46)67-58(49)53)43-26-20-37-34-51-48-30-21-38-32-44(29-31-45(38)57(48)60(2,3)52(51)35-39(37)33-43)66(42-27-22-40(23-28-42)61(62,63)64)54-15-9-13-50-47-11-5-7-17-56(47)68-59(50)54/h4-35H,1-3H3.
What are the key properties of 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine?
7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine has a molecular weight of 891.01 g/mol, XLogP of 18.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine is sourced from PubChem (CID 90140428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).