(12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene

C56H40F12N4 — CID 137316336

IUPAC(12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene
SMILESFC(F)(F)c1c(C(F)(F)F)c2n3c1/C(c1ccccc1)=c1/cc/c4n1CCCCn1/c(cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCC3)/C=4c1ccccc1)=C\2c1ccccc1
InChIInChI=1S/C56H40F12N4/c57-53(58,59)45-46(54(60,61)62)50-43(35-21-9-3-10-22-35)39-27-28-40-44(36-23-11-4-12-24-36)52-48(56(66,67)68)47(55(63,64)65)51-42(34-19-7-2-8-20-34)38-26-25-37(69(38)29-13-14-30-70(39)40)41(33-17-5-1-6-18-33)49(45)71(50)31-15-16-32-72(51)52/h1-12,17-28H,13-16,29-32H2/b41-37-,42-38-,43-39-,44-40-,49-41-,50-43-,51-42-,52-44+
InChIKeyUAWZLZLGIRPABX-URTIKVJNSA-N
MW996.94 g/mol
LogP11.86
Rot. Bonds4

About (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene

(12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene (PubChem CID 137316336) has the molecular formula C56H40F12N4 and a molecular weight of 996.94 g/mol. Its IUPAC name is (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene.

Molecular Properties

Compound Name(12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene
PubChem CID137316336
Molecular FormulaC56H40F12N4
Molecular Weight996.94 g/mol
Exact Mass996.31
IUPAC Name(12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene
SMILESFC(F)(F)c1c(C(F)(F)F)c2n3c1/C(c1ccccc1)=c1/cc/c4n1CCCCn1/c(cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCC3)/C=4c1ccccc1)=C\2c1ccccc1
InChIInChI=1S/C56H40F12N4/c57-53(58,59)45-46(54(60,61)62)50-43(35-21-9-3-10-22-35)39-27-28-40-44(36-23-11-4-12-24-36)52-48(56(66,67)68)47(55(63,64)65)51-42(34-19-7-2-8-20-34)38-26-25-37(69(38)29-13-14-30-70(39)40)41(33-17-5-1-6-18-33)49(45)71(50)31-15-16-32-72(51)52/h1-12,17-28H,13-16,29-32H2/b41-37-,42-38-,43-39-,44-40-,49-41-,50-43-,51-42-,52-44+
InChIKeyUAWZLZLGIRPABX-URTIKVJNSA-N
XLogP11.86
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.94
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene?
The IUPAC name of (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene (CID 137316336) is (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene.
What is the SMILES notation for (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene?
The canonical SMILES for (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene is FC(F)(F)c1c(C(F)(F)F)c2n3c1/C(c1ccccc1)=c1/cc/c4n1CCCCn1/c(cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCC3)/C=4c1ccccc1)=C\2c1ccccc1.
What is the InChIKey of (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene?
The InChIKey is UAWZLZLGIRPABX-URTIKVJNSA-N. The full InChI is InChI=1S/C56H40F12N4/c57-53(58,59)45-46(54(60,61)62)50-43(35-21-9-3-10-22-35)39-27-28-40-44(36-23-11-4-12-24-36)52-48(56(66,67)68)47(55(63,64)65)51-42(34-19-7-2-8-20-34)38-26-25-37(69(38)29-13-14-30-70(39)40)41(33-17-5-1-6-18-33)49(45)71(50)31-15-16-32-72(51)52/h1-12,17-28H,13-16,29-32H2/b41-37-,42-38-,43-39-,44-40-,49-41-,50-43-,51-42-,52-44+.
What are the key properties of (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene?
(12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene has a molecular weight of 996.94 g/mol, XLogP of 11.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,16Z,23Z,26Z)-12,27,31,32-tetraphenyl-9,10,29,30-tetrakis(trifluoromethyl)-2,7,17,22-tetrazaheptacyclo[14.14.1.18,23.02,28.07,11.013,17.022,26]dotriaconta-1(30),8,10,12,14,16(31),23(32),24,26,28-decaene is sourced from PubChem (CID 137316336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).