(2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene

C52H34F12N4 — CID 137284931

IUPAC(2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESFC(F)(F)c1c(C(F)(F)F)c2n3c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCC3)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C52H34F12N4/c53-49(54,55)41-42(50(56,57)58)46-39(31-19-9-3-10-20-31)35-25-26-36(66-35)40(32-21-11-4-12-22-32)48-44(52(62,63)64)43(51(59,60)61)47-38(30-17-7-2-8-18-30)34-24-23-33(65-34)37(29-15-5-1-6-16-29)45(41)67(46)27-13-14-28-68(47)48/h1-12,15-26,65-66H,13-14,27-28H2/b37-33-,38-34-,39-35-,40-36-,45-37-,46-39-,47-38-,48-40-
InChIKeyHUAGWSNXENZJHP-KMCVIIQNSA-N
MW942.85 g/mol
LogP11.12
Rot. Bonds4

About (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene

(2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 137284931) has the molecular formula C52H34F12N4 and a molecular weight of 942.85 g/mol. Its IUPAC name is (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name(2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene
PubChem CID137284931
Molecular FormulaC52H34F12N4
Molecular Weight942.85 g/mol
Exact Mass942.26
IUPAC Name(2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESFC(F)(F)c1c(C(F)(F)F)c2n3c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCC3)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C52H34F12N4/c53-49(54,55)41-42(50(56,57)58)46-39(31-19-9-3-10-20-31)35-25-26-36(66-35)40(32-21-11-4-12-22-32)48-44(52(62,63)64)43(51(59,60)61)47-38(30-17-7-2-8-18-30)34-24-23-33(65-34)37(29-15-5-1-6-16-29)45(41)67(46)27-13-14-28-68(47)48/h1-12,15-26,65-66H,13-14,27-28H2/b37-33-,38-34-,39-35-,40-36-,45-37-,46-39-,47-38-,48-40-
InChIKeyHUAGWSNXENZJHP-KMCVIIQNSA-N
XLogP11.12
TPSA41.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.85
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene (CID 137284931) is (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene is FC(F)(F)c1c(C(F)(F)F)c2n3c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCC3)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.
What is the InChIKey of (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is HUAGWSNXENZJHP-KMCVIIQNSA-N. The full InChI is InChI=1S/C52H34F12N4/c53-49(54,55)41-42(50(56,57)58)46-39(31-19-9-3-10-20-31)35-25-26-36(66-35)40(32-21-11-4-12-22-32)48-44(52(62,63)64)43(51(59,60)61)47-38(30-17-7-2-8-18-30)34-24-23-33(65-34)37(29-15-5-1-6-16-29)45(41)67(46)27-13-14-28-68(47)48/h1-12,15-26,65-66H,13-14,27-28H2/b37-33-,38-34-,39-35-,40-36-,45-37-,46-39-,47-38-,48-40-.
What are the key properties of (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
(2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 942.85 g/mol, XLogP of 11.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 137284931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).