(1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene

C75H49F15N6O9 — CID 177399686

IUPAC(1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene
SMILESCOc1cc(OC)c(/C2=C3\C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3\C=CC(=N3)/C(c3c(OC)cc(OC)cc3OC)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(\c4c(OC)cc(OC)cc4OC)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(OC)c1
InChIInChI=1S/C75H49F15N6O9/c1-97-28-22-43(100-4)55(44(23-28)101-5)49-31-10-16-37(91-31)52(58-61(76)67(82)73(88)68(83)62(58)77)39-18-12-33(93-39)50(56-45(102-6)24-29(98-2)25-46(56)103-7)35-14-20-41(95-35)54(60-65(80)71(86)75(90)72(87)66(60)81)42-21-15-36(96-42)51(57-47(104-8)26-30(99-3)27-48(57)105-9)34-13-19-40(94-34)53(38-17-11-32(49)92-38)59-63(78)69(84)74(89)70(85)64(59)79/h10-27,37,91-92,95H,1-9H3/b49-31+,50-35+,51-36-,52-39-,53-40+,54-41+
InChIKeySOWQCWUJLAOECY-KXZYVRNTSA-N
MW1463.22 g/mol
LogP14.52
Rot. Bonds15

About (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene

(1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene (PubChem CID 177399686) has the molecular formula C75H49F15N6O9 and a molecular weight of 1463.22 g/mol. Its IUPAC name is (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene.

Molecular Properties

Compound Name(1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene
PubChem CID177399686
Molecular FormulaC75H49F15N6O9
Molecular Weight1463.22 g/mol
Exact Mass1462.33
IUPAC Name(1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene
SMILESCOc1cc(OC)c(/C2=C3\C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3\C=CC(=N3)/C(c3c(OC)cc(OC)cc3OC)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(\c4c(OC)cc(OC)cc4OC)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(OC)c1
InChIInChI=1S/C75H49F15N6O9/c1-97-28-22-43(100-4)55(44(23-28)101-5)49-31-10-16-37(91-31)52(58-61(76)67(82)73(88)68(83)62(58)77)39-18-12-33(93-39)50(56-45(102-6)24-29(98-2)25-46(56)103-7)35-14-20-41(95-35)54(60-65(80)71(86)75(90)72(87)66(60)81)42-21-15-36(96-42)51(57-47(104-8)26-30(99-3)27-48(57)105-9)34-13-19-40(94-34)53(38-17-11-32(49)92-38)59-63(78)69(84)74(89)70(85)64(59)79/h10-27,37,91-92,95H,1-9H3/b49-31+,50-35+,51-36-,52-39-,53-40+,54-41+
InChIKeySOWQCWUJLAOECY-KXZYVRNTSA-N
XLogP14.52
TPSA163.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.22
LogP ≤ 514.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene?
The IUPAC name of (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene (CID 177399686) is (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene.
What is the SMILES notation for (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene?
The canonical SMILES for (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene is COc1cc(OC)c(/C2=C3\C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3\C=CC(=N3)/C(c3c(OC)cc(OC)cc3OC)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(\c4c(OC)cc(OC)cc4OC)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(OC)c1.
What is the InChIKey of (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene?
The InChIKey is SOWQCWUJLAOECY-KXZYVRNTSA-N. The full InChI is InChI=1S/C75H49F15N6O9/c1-97-28-22-43(100-4)55(44(23-28)101-5)49-31-10-16-37(91-31)52(58-61(76)67(82)73(88)68(83)62(58)77)39-18-12-33(93-39)50(56-45(102-6)24-29(98-2)25-46(56)103-7)35-14-20-41(95-35)54(60-65(80)71(86)75(90)72(87)66(60)81)42-21-15-36(96-42)51(57-47(104-8)26-30(99-3)27-48(57)105-9)34-13-19-40(94-34)53(38-17-11-32(49)92-38)59-63(78)69(84)74(89)70(85)64(59)79/h10-27,37,91-92,95H,1-9H3/b49-31+,50-35+,51-36-,52-39-,53-40+,54-41+.
What are the key properties of (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene?
(1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene has a molecular weight of 1463.22 g/mol, XLogP of 14.52, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene is sourced from PubChem (CID 177399686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).