(7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione

C54H18F20N6O2 — CID 177460892

IUPAC(7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione
SMILESO=C1c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)C(=O)c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2
InChIInChI=1S/C54H18F20N6O2/c55-33-29(34(56)42(64)49(71)41(33)63)25-13-1-2-14(75-13)26(30-35(57)43(65)50(72)44(66)36(30)58)18-6-10-22(78-18)54(82)24-12-8-20(80-24)28(32-39(61)47(69)52(74)48(70)40(32)62)16-4-3-15(76-16)27(31-37(59)45(67)51(73)46(68)38(31)60)19-7-11-23(79-19)53(81)21-9-5-17(25)77-21/h1-12,75-80H/b25-13+,26-14+,27-15+,28-16+
InChIKeyQMVXCSAUBJEJIL-BRJCPHQQSA-N
MW1162.74 g/mol
LogP10.20
Rot. Bonds4

About (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione

(7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione (PubChem CID 177460892) has the molecular formula C54H18F20N6O2 and a molecular weight of 1162.74 g/mol. Its IUPAC name is (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione.

Molecular Properties

Compound Name(7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione
PubChem CID177460892
Molecular FormulaC54H18F20N6O2
Molecular Weight1162.74 g/mol
Exact Mass1162.12
IUPAC Name(7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione
SMILESO=C1c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)C(=O)c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2
InChIInChI=1S/C54H18F20N6O2/c55-33-29(34(56)42(64)49(71)41(33)63)25-13-1-2-14(75-13)26(30-35(57)43(65)50(72)44(66)36(30)58)18-6-10-22(78-18)54(82)24-12-8-20(80-24)28(32-39(61)47(69)52(74)48(70)40(32)62)16-4-3-15(76-16)27(31-37(59)45(67)51(73)46(68)38(31)60)19-7-11-23(79-19)53(81)21-9-5-17(25)77-21/h1-12,75-80H/b25-13+,26-14+,27-15+,28-16+
InChIKeyQMVXCSAUBJEJIL-BRJCPHQQSA-N
XLogP10.20
TPSA128.88 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.74
LogP ≤ 510.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione?
The IUPAC name of (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione (CID 177460892) is (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione.
What is the SMILES notation for (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione?
The canonical SMILES for (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione is O=C1c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)C(=O)c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2.
What is the InChIKey of (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione?
The InChIKey is QMVXCSAUBJEJIL-BRJCPHQQSA-N. The full InChI is InChI=1S/C54H18F20N6O2/c55-33-29(34(56)42(64)49(71)41(33)63)25-13-1-2-14(75-13)26(30-35(57)43(65)50(72)44(66)36(30)58)18-6-10-22(78-18)54(82)24-12-8-20(80-24)28(32-39(61)47(69)52(74)48(70)40(32)62)16-4-3-15(76-16)27(31-37(59)45(67)51(73)46(68)38(31)60)19-7-11-23(79-19)53(81)21-9-5-17(25)77-21/h1-12,75-80H/b25-13+,26-14+,27-15+,28-16+.
What are the key properties of (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione?
(7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione has a molecular weight of 1162.74 g/mol, XLogP of 10.20, 4 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,11Z,22Z,26Z)-7,12,22,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,7,9,11,13,15,18,20,22,24,26,28-tetradecaene-2,17-dione is sourced from PubChem (CID 177460892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).