(2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene

C50H30F12N4 — CID 137284929

IUPAC(2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-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)c3n1CC[C@@]3(c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C50H30F12N4/c51-47(52,53)38-39(48(54,55)56)43-36(28-15-7-2-8-16-28)32-23-24-34(64-32)46(30-19-11-4-12-20-30)25-26-66-44(40(49(57,58)59)41(45(46)66)50(60,61)62)37(29-17-9-3-10-18-29)33-22-21-31(63-33)35(42(38)65-43)27-13-5-1-6-14-27/h1-24,63,65H,25-26H2/b35-31-,36-32-,37-33-/t46-/m1/s1
InChIKeyYVCXXNCPIVGAAJ-QNJRVJSWSA-N
MW914.79 g/mol
LogP12.19
Rot. Bonds4

About (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene

(2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene (PubChem CID 137284929) has the molecular formula C50H30F12N4 and a molecular weight of 914.79 g/mol. Its IUPAC name is (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene.

Molecular Properties

Compound Name(2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene
PubChem CID137284929
Molecular FormulaC50H30F12N4
Molecular Weight914.79 g/mol
Exact Mass914.23
IUPAC Name(2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-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)c3n1CC[C@@]3(c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C50H30F12N4/c51-47(52,53)38-39(48(54,55)56)43-36(28-15-7-2-8-16-28)32-23-24-34(64-32)46(30-19-11-4-12-20-30)25-26-66-44(40(49(57,58)59)41(45(46)66)50(60,61)62)37(29-17-9-3-10-18-29)33-22-21-31(63-33)35(42(38)65-43)27-13-5-1-6-14-27/h1-24,63,65H,25-26H2/b35-31-,36-32-,37-33-/t46-/m1/s1
InChIKeyYVCXXNCPIVGAAJ-QNJRVJSWSA-N
XLogP12.19
TPSA48.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.79
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene?
The IUPAC name of (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene (CID 137284929) is (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene.
What is the SMILES notation for (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene?
The canonical SMILES for (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-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)c3n1CC[C@@]3(c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene?
The InChIKey is YVCXXNCPIVGAAJ-QNJRVJSWSA-N. The full InChI is InChI=1S/C50H30F12N4/c51-47(52,53)38-39(48(54,55)56)43-36(28-15-7-2-8-16-28)32-23-24-34(64-32)46(30-19-11-4-12-20-30)25-26-66-44(40(49(57,58)59)41(45(46)66)50(60,61)62)37(29-17-9-3-10-18-29)33-22-21-31(63-33)35(42(38)65-43)27-13-5-1-6-14-27/h1-24,63,65H,25-26H2/b35-31-,36-32-,37-33-/t46-/m1/s1.
What are the key properties of (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene?
(2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene has a molecular weight of 914.79 g/mol, XLogP of 12.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene is sourced from PubChem (CID 137284929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).