(2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene

C51H32F12N4 — CID 137284925

IUPAC(2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene
SMILESFC(F)(F)c1c2[nH]c(c1C(F)(F)F)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c3n1CCC[C@@]3(c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C51H32F12N4/c52-48(53,54)39-40(49(55,56)57)44-37(29-16-7-2-8-17-29)33-24-25-35(65-33)47(31-20-11-4-12-21-31)26-13-27-67-45(41(50(58,59)60)42(46(47)67)51(61,62)63)38(30-18-9-3-10-19-30)34-23-22-32(64-34)36(43(39)66-44)28-14-5-1-6-15-28/h1-12,14-25,64,66H,13,26-27H2/b36-32-,37-33-,38-34-/t47-/m1/s1
InChIKeyDAWMWOYQQODUEV-BCWSJUGUSA-N
MW928.82 g/mol
LogP12.58
Rot. Bonds4

About (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene

(2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene (PubChem CID 137284925) has the molecular formula C51H32F12N4 and a molecular weight of 928.82 g/mol. Its IUPAC name is (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene.

Molecular Properties

Compound Name(2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene
PubChem CID137284925
Molecular FormulaC51H32F12N4
Molecular Weight928.82 g/mol
Exact Mass928.24
IUPAC Name(2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene
SMILESFC(F)(F)c1c2[nH]c(c1C(F)(F)F)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c3n1CCC[C@@]3(c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C51H32F12N4/c52-48(53,54)39-40(49(55,56)57)44-37(29-16-7-2-8-17-29)33-24-25-35(65-33)47(31-20-11-4-12-21-31)26-13-27-67-45(41(50(58,59)60)42(46(47)67)51(61,62)63)38(30-18-9-3-10-19-30)34-23-22-32(64-34)36(43(39)66-44)28-14-5-1-6-15-28/h1-12,14-25,64,66H,13,26-27H2/b36-32-,37-33-,38-34-/t47-/m1/s1
InChIKeyDAWMWOYQQODUEV-BCWSJUGUSA-N
XLogP12.58
TPSA48.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.82
LogP ≤ 512.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene?
The IUPAC name of (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene (CID 137284925) is (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene.
What is the SMILES notation for (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene?
The canonical SMILES for (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene is FC(F)(F)c1c2[nH]c(c1C(F)(F)F)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c3n1CCC[C@@]3(c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene?
The InChIKey is DAWMWOYQQODUEV-BCWSJUGUSA-N. The full InChI is InChI=1S/C51H32F12N4/c52-48(53,54)39-40(49(55,56)57)44-37(29-16-7-2-8-17-29)33-24-25-35(65-33)47(31-20-11-4-12-21-31)26-13-27-67-45(41(50(58,59)60)42(46(47)67)51(61,62)63)38(30-18-9-3-10-19-30)34-23-22-32(64-34)36(43(39)66-44)28-14-5-1-6-15-28/h1-12,14-25,64,66H,13,26-27H2/b36-32-,37-33-,38-34-/t47-/m1/s1.
What are the key properties of (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene?
(2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene has a molecular weight of 928.82 g/mol, XLogP of 12.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene is sourced from PubChem (CID 137284925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).