(2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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

C54H36F12N4 — CID 137284861

IUPAC(2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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
SMILESC=CCn1c2c(C(F)(F)F)c(C(F)(F)F)c1/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/C54H36F12N4/c1-2-29-69-46-39(31-16-7-3-8-17-31)35-24-25-36(67-35)40(32-18-9-4-10-19-32)48-44(53(61,62)63)45(54(64,65)66)49-50(28-15-30-70(48)49,34-22-13-6-14-23-34)38-27-26-37(68-38)41(33-20-11-5-12-21-33)47(69)43(52(58,59)60)42(46)51(55,56)57/h2-14,16-27,67H,1,15,28-30H2/b39-35-,40-36-,41-37-/t50-/m0/s1
InChIKeyFTUCMHLCTQIOSL-UFIVBQHMSA-N
MW968.89 g/mol
LogP13.24
Rot. Bonds6

About (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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

(2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 137284861) has the molecular formula C54H36F12N4 and a molecular weight of 968.89 g/mol. Its IUPAC name is (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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(2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 CID137284861
Molecular FormulaC54H36F12N4
Molecular Weight968.89 g/mol
Exact Mass968.27
IUPAC Name(2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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
SMILESC=CCn1c2c(C(F)(F)F)c(C(F)(F)F)c1/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/C54H36F12N4/c1-2-29-69-46-39(31-16-7-3-8-17-31)35-24-25-36(67-35)40(32-18-9-4-10-19-32)48-44(53(61,62)63)45(54(64,65)66)49-50(28-15-30-70(48)49,34-22-13-6-14-23-34)38-27-26-37(68-38)41(33-20-11-5-12-21-33)47(69)43(52(58,59)60)42(46)51(55,56)57/h2-14,16-27,67H,1,15,28-30H2/b39-35-,40-36-,41-37-/t50-/m0/s1
InChIKeyFTUCMHLCTQIOSL-UFIVBQHMSA-N
XLogP13.24
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.89
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 137284861) is (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 C=CCn1c2c(C(F)(F)F)c(C(F)(F)F)c1/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 (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 FTUCMHLCTQIOSL-UFIVBQHMSA-N. The full InChI is InChI=1S/C54H36F12N4/c1-2-29-69-46-39(31-16-7-3-8-17-31)35-24-25-36(67-35)40(32-18-9-4-10-19-32)48-44(53(61,62)63)45(54(64,65)66)49-50(28-15-30-70(48)49,34-22-13-6-14-23-34)38-27-26-37(68-38)41(33-20-11-5-12-21-33)47(69)43(52(58,59)60)42(46)51(55,56)57/h2-14,16-27,67H,1,15,28-30H2/b39-35-,40-36-,41-37-/t50-/m0/s1.
What are the key properties of (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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?
(2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 968.89 g/mol, XLogP of 13.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-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 137284861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).