7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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

C61H38F6N2O2 — CID 90142418

IUPAC7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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
SMILESCC1(C)c2cc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3cc2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21
InChIInChI=1S/C61H38F6N2O2/c1-59(2)51-34-37-32-42(68(40-24-19-38(20-25-40)60(62,63)64)52-13-7-11-48-45-9-3-5-15-54(45)70-57(48)52)23-17-35(37)33-50(51)47-29-18-36-31-43(28-30-44(36)56(47)59)69(41-26-21-39(22-27-41)61(65,66)67)53-14-8-12-49-46-10-4-6-16-55(46)71-58(49)53/h3-34H,1-2H3
InChIKeyVJJZEASTYNIGHU-UHFFFAOYSA-N
MW944.98 g/mol
LogP19.08
Rot. Bonds6

About 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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,17-N-bis[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 90142418) has the molecular formula C61H38F6N2O2 and a molecular weight of 944.98 g/mol. Its IUPAC name is 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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,17-N-bis[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 CID90142418
Molecular FormulaC61H38F6N2O2
Molecular Weight944.98 g/mol
Exact Mass944.28
IUPAC Name7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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
SMILESCC1(C)c2cc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3cc2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21
InChIInChI=1S/C61H38F6N2O2/c1-59(2)51-34-37-32-42(68(40-24-19-38(20-25-40)60(62,63)64)52-13-7-11-48-45-9-3-5-15-54(45)70-57(48)52)23-17-35(37)33-50(51)47-29-18-36-31-43(28-30-44(36)56(47)59)69(41-26-21-39(22-27-41)61(65,66)67)53-14-8-12-49-46-10-4-6-16-55(46)71-58(49)53/h3-34H,1-2H3
InChIKeyVJJZEASTYNIGHU-UHFFFAOYSA-N
XLogP19.08
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.98
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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

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Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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,17-N-bis[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 90142418) is 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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,17-N-bis[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,17-N-bis[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 CC1(C)c2cc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3cc2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21.
What is the InChIKey of 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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 VJJZEASTYNIGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F6N2O2/c1-59(2)51-34-37-32-42(68(40-24-19-38(20-25-40)60(62,63)64)52-13-7-11-48-45-9-3-5-15-54(45)70-57(48)52)23-17-35(37)33-50(51)47-29-18-36-31-43(28-30-44(36)56(47)59)69(41-26-21-39(22-27-41)61(65,66)67)53-14-8-12-49-46-10-4-6-16-55(46)71-58(49)53/h3-34H,1-2H3.
What are the key properties of 7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[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,17-N-bis[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 944.98 g/mol, XLogP of 19.08, 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,17-N-bis[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 90142418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).