5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile

C100H57F6N15 — CID 134287679

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile
SMILESN#Cc1cc2c(cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)-n1c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(cc31)C(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccc3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4n-2c3c1
InChIInChI=1S/C100H57F6N15/c101-99(102,103)73-49-69(50-74(54-73)100(104,105)106)79-57-85-84(53-70(79)58-107)120-80-51-67(94-110-86(59-25-9-1-10-26-59)108-87(111-94)60-27-11-2-12-28-60)41-45-75(80)77-47-43-71(55-82(77)120)98(96-116-90(63-33-17-5-18-34-63)114-91(117-96)64-35-19-6-20-36-64,97-118-92(65-37-21-7-22-38-65)115-93(119-97)66-39-23-8-24-40-66)72-44-48-78-76-46-42-68(52-81(76)121(85)83(78)56-72)95-112-88(61-29-13-3-14-30-61)109-89(113-95)62-31-15-4-16-32-62/h1-57H
InChIKeyMITBSRYQDFHRSF-UHFFFAOYSA-N
MW1582.65 g/mol
LogP23.56
Rot. Bonds13

About 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile

5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile (PubChem CID 134287679) has the molecular formula C100H57F6N15 and a molecular weight of 1582.65 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile
PubChem CID134287679
Molecular FormulaC100H57F6N15
Molecular Weight1582.65 g/mol
Exact Mass1581.48
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile
SMILESN#Cc1cc2c(cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)-n1c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(cc31)C(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccc3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4n-2c3c1
InChIInChI=1S/C100H57F6N15/c101-99(102,103)73-49-69(50-74(54-73)100(104,105)106)79-57-85-84(53-70(79)58-107)120-80-51-67(94-110-86(59-25-9-1-10-26-59)108-87(111-94)60-27-11-2-12-28-60)41-45-75(80)77-47-43-71(55-82(77)120)98(96-116-90(63-33-17-5-18-34-63)114-91(117-96)64-35-19-6-20-36-64,97-118-92(65-37-21-7-22-38-65)115-93(119-97)66-39-23-8-24-40-66)72-44-48-78-76-46-42-68(52-81(76)121(85)83(78)56-72)95-112-88(61-29-13-3-14-30-61)109-89(113-95)62-31-15-4-16-32-62/h1-57H
InChIKeyMITBSRYQDFHRSF-UHFFFAOYSA-N
XLogP23.56
TPSA188.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.65
LogP ≤ 523.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile (CID 134287679) is 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile is N#Cc1cc2c(cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)-n1c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(cc31)C(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccc3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4n-2c3c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?
The InChIKey is MITBSRYQDFHRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H57F6N15/c101-99(102,103)73-49-69(50-74(54-73)100(104,105)106)79-57-85-84(53-70(79)58-107)120-80-51-67(94-110-86(59-25-9-1-10-26-59)108-87(111-94)60-27-11-2-12-28-60)41-45-75(80)77-47-43-71(55-82(77)120)98(96-116-90(63-33-17-5-18-34-63)114-91(117-96)64-35-19-6-20-36-64,97-118-92(65-37-21-7-22-38-65)115-93(119-97)66-39-23-8-24-40-66)72-44-48-78-76-46-42-68(52-81(76)121(85)83(78)56-72)95-112-88(61-29-13-3-14-30-61)109-89(113-95)62-31-15-4-16-32-62/h1-57H.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?
5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile has a molecular weight of 1582.65 g/mol, XLogP of 23.56, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile is sourced from PubChem (CID 134287679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).