9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine

C61H41F3N2O2 — CID 90140336

IUPAC9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine
SMILESCc1ccc(N(c2cc3c(c4ccccc24)-c2cc4ccc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)cc4cc2C3(C)C)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C61H41F3N2O2/c1-36-22-27-41(28-23-36)66(53-19-11-17-48-45-14-7-9-21-56(45)68-59(48)53)54-35-51-57(46-15-5-4-12-43(46)54)49-33-37-24-29-42(32-38(37)34-50(49)60(51,2)3)65(40-30-25-39(26-31-40)61(62,63)64)52-18-10-16-47-44-13-6-8-20-55(44)67-58(47)52/h4-35H,1-3H3
InChIKeyAVLNDLFRIBTDOE-UHFFFAOYSA-N
MW891.00 g/mol
LogP18.36
Rot. Bonds6

About 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine

9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine (PubChem CID 90140336) has the molecular formula C61H41F3N2O2 and a molecular weight of 891.00 g/mol. Its IUPAC name is 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine.

Molecular Properties

Compound Name9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine
PubChem CID90140336
Molecular FormulaC61H41F3N2O2
Molecular Weight891.00 g/mol
Exact Mass890.31
IUPAC Name9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine
SMILESCc1ccc(N(c2cc3c(c4ccccc24)-c2cc4ccc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)cc4cc2C3(C)C)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C61H41F3N2O2/c1-36-22-27-41(28-23-36)66(53-19-11-17-48-45-14-7-9-21-56(45)68-59(48)53)54-35-51-57(46-15-5-4-12-43(46)54)49-33-37-24-29-42(32-38(37)34-50(49)60(51,2)3)65(40-30-25-39(26-31-40)61(62,63)64)52-18-10-16-47-44-13-6-8-20-55(44)67-58(47)52/h4-35H,1-3H3
InChIKeyAVLNDLFRIBTDOE-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 ≤ 500891.00
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine?
The IUPAC name of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine (CID 90140336) is 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine.
What is the SMILES notation for 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine?
The canonical SMILES for 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine is Cc1ccc(N(c2cc3c(c4ccccc24)-c2cc4ccc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)cc4cc2C3(C)C)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine?
The InChIKey is AVLNDLFRIBTDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41F3N2O2/c1-36-22-27-41(28-23-36)66(53-19-11-17-48-45-14-7-9-21-56(45)68-59(48)53)54-35-51-57(46-15-5-4-12-43(46)54)49-33-37-24-29-42(32-38(37)34-50(49)60(51,2)3)65(40-30-25-39(26-31-40)61(62,63)64)52-18-10-16-47-44-13-6-8-20-55(44)67-58(47)52/h4-35H,1-3H3.
What are the key properties of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine?
9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine has a molecular weight of 891.00 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 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,17-diamine is sourced from PubChem (CID 90140336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).