21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile

C66H42F12N4 — CID 169156584

IUPAC21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1CC4CC(C1)CC3C4)c1cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc3c4cc5c(cc4n2c31)c1cc(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc2c3c4c(c(C#N)cc3n5c12)C1CC2CC(C1)CC4C2
InChIInChI=1S/C66H42F12N4/c67-63(68,69)45-3-1-4-46(64(70,71)72)55(45)35-17-41-39-23-50-40(24-49(39)81-51-21-37(25-79)53-31-9-27-7-28(10-31)14-33(13-27)57(53)59(51)43(19-35)61(41)81)42-18-36(56-47(65(73,74)75)5-2-6-48(56)66(76,77)78)20-44-60-52(82(50)62(42)44)22-38(26-80)54-32-11-29-8-30(12-32)16-34(15-29)58(54)60/h1-6,17-24,27-34H,7-16H2
InChIKeyWOYORMCOOPOYRA-UHFFFAOYSA-N
MW1119.07 g/mol
LogP19.92
Rot. Bonds2

About 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile

21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile (PubChem CID 169156584) has the molecular formula C66H42F12N4 and a molecular weight of 1119.07 g/mol. Its IUPAC name is 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile.

Molecular Properties

Compound Name21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
PubChem CID169156584
Molecular FormulaC66H42F12N4
Molecular Weight1119.07 g/mol
Exact Mass1118.32
IUPAC Name21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1CC4CC(C1)CC3C4)c1cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc3c4cc5c(cc4n2c31)c1cc(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc2c3c4c(c(C#N)cc3n5c12)C1CC2CC(C1)CC4C2
InChIInChI=1S/C66H42F12N4/c67-63(68,69)45-3-1-4-46(64(70,71)72)55(45)35-17-41-39-23-50-40(24-49(39)81-51-21-37(25-79)53-31-9-27-7-28(10-31)14-33(13-27)57(53)59(51)43(19-35)61(41)81)42-18-36(56-47(65(73,74)75)5-2-6-48(56)66(76,77)78)20-44-60-52(82(50)62(42)44)22-38(26-80)54-32-11-29-8-30(12-32)16-34(15-29)58(54)60/h1-6,17-24,27-34H,7-16H2
InChIKeyWOYORMCOOPOYRA-UHFFFAOYSA-N
XLogP19.92
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.07
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?
The IUPAC name of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile (CID 169156584) is 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile.
What is the SMILES notation for 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?
The canonical SMILES for 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile is N#Cc1cc2c(c3c1C1CC4CC(C1)CC3C4)c1cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc3c4cc5c(cc4n2c31)c1cc(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc2c3c4c(c(C#N)cc3n5c12)C1CC2CC(C1)CC4C2.
What is the InChIKey of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?
The InChIKey is WOYORMCOOPOYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42F12N4/c67-63(68,69)45-3-1-4-46(64(70,71)72)55(45)35-17-41-39-23-50-40(24-49(39)81-51-21-37(25-79)53-31-9-27-7-28(10-31)14-33(13-27)57(53)59(51)43(19-35)61(41)81)42-18-36(56-47(65(73,74)75)5-2-6-48(56)66(76,77)78)20-44-60-52(82(50)62(42)44)22-38(26-80)54-32-11-29-8-30(12-32)16-34(15-29)58(54)60/h1-6,17-24,27-34H,7-16H2.
What are the key properties of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?
21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile has a molecular weight of 1119.07 g/mol, XLogP of 19.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile is sourced from PubChem (CID 169156584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).