(6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene

C81H63F15N6 — CID 139183024

IUPAC(6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene
SMILESCC1(C)C2=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(C)c3cccc(c3)C(C)(C)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(C)c4cccc(c4)C(C)(C)c4ccc([nH]4)/C(c4c(F)c(F)c(F)c(F)c4F)=C4/C=CC(=N4)C(C)(C)c4cccc1c4)C=C3)C=C2
InChIInChI=1S/C81H63F15N6/c1-76(2)37-16-13-17-38(34-37)77(3,4)50-29-24-45(99-50)56(59-63(84)69(90)74(95)70(91)64(59)85)46-25-31-52(100-46)80(9,10)41-20-15-21-42(36-41)81(11,12)54-33-27-48(102-54)57(60-65(86)71(92)75(96)72(93)66(60)87)47-26-32-53(101-47)79(7,8)40-19-14-18-39(35-40)78(5,6)51-30-23-44(98-51)55(43-22-28-49(76)97-43)58-61(82)67(88)73(94)68(89)62(58)83/h13-36,97,99,101H,1-12H3/b55-44+,56-46+,57-48+
InChIKeyQVNIHHGKCYWAIJ-SDKQPXCXSA-N
MW1405.41 g/mol
LogP21.29
Rot. Bonds3

About (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene

(6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene (PubChem CID 139183024) has the molecular formula C81H63F15N6 and a molecular weight of 1405.41 g/mol. Its IUPAC name is (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene.

Molecular Properties

Compound Name(6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene
PubChem CID139183024
Molecular FormulaC81H63F15N6
Molecular Weight1405.41 g/mol
Exact Mass1404.49
IUPAC Name(6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene
SMILESCC1(C)C2=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(C)c3cccc(c3)C(C)(C)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(C)c4cccc(c4)C(C)(C)c4ccc([nH]4)/C(c4c(F)c(F)c(F)c(F)c4F)=C4/C=CC(=N4)C(C)(C)c4cccc1c4)C=C3)C=C2
InChIInChI=1S/C81H63F15N6/c1-76(2)37-16-13-17-38(34-37)77(3,4)50-29-24-45(99-50)56(59-63(84)69(90)74(95)70(91)64(59)85)46-25-31-52(100-46)80(9,10)41-20-15-21-42(36-41)81(11,12)54-33-27-48(102-54)57(60-65(86)71(92)75(96)72(93)66(60)87)47-26-32-53(101-47)79(7,8)40-19-14-18-39(35-40)78(5,6)51-30-23-44(98-51)55(43-22-28-49(76)97-43)58-61(82)67(88)73(94)68(89)62(58)83/h13-36,97,99,101H,1-12H3/b55-44+,56-46+,57-48+
InChIKeyQVNIHHGKCYWAIJ-SDKQPXCXSA-N
XLogP21.29
TPSA84.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.41
LogP ≤ 521.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene?
The IUPAC name of (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene (CID 139183024) is (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene.
What is the SMILES notation for (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene?
The canonical SMILES for (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene is CC1(C)C2=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(C)c3cccc(c3)C(C)(C)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(C)c4cccc(c4)C(C)(C)c4ccc([nH]4)/C(c4c(F)c(F)c(F)c(F)c4F)=C4/C=CC(=N4)C(C)(C)c4cccc1c4)C=C3)C=C2.
What is the InChIKey of (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene?
The InChIKey is QVNIHHGKCYWAIJ-SDKQPXCXSA-N. The full InChI is InChI=1S/C81H63F15N6/c1-76(2)37-16-13-17-38(34-37)77(3,4)50-29-24-45(99-50)56(59-63(84)69(90)74(95)70(91)64(59)85)46-25-31-52(100-46)80(9,10)41-20-15-21-42(36-41)81(11,12)54-33-27-48(102-54)57(60-65(86)71(92)75(96)72(93)66(60)87)47-26-32-53(101-47)79(7,8)40-19-14-18-39(35-40)78(5,6)51-30-23-44(98-51)55(43-22-28-49(76)97-43)58-61(82)67(88)73(94)68(89)62(58)83/h13-36,97,99,101H,1-12H3/b55-44+,56-46+,57-48+.
What are the key properties of (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene?
(6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene has a molecular weight of 1405.41 g/mol, XLogP of 21.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,23Z,39Z)-2,2,12,12,18,18,28,28,34,34,44,44-dodecamethyl-7,23,39-tris(2,3,4,5,6-pentafluorophenyl)-50,51,53,54,56,57-hexazadecacyclo[43.3.1.13,6.18,11.113,17.119,22.124,27.129,33.135,38.140,43]heptapentaconta-1(49),3(57),4,6,8,10,13,15,17(55),19,21,23,25,27(53),29,31,33(52),35,37,39,41,43(50),45,47-tetracosaene is sourced from PubChem (CID 139183024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).