zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene

C60H28F10N4O2Zn — CID 22835256

IUPACzinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene
SMILESFc1c(F)c(F)c(-c2c3nc(c4c5ccc([n-]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(c6ccc2[n-]6)-c2cccc6cccc(c26)OCc2ccc(cc2)COc2cccc6cccc-4c26)C=C5)C=C3)c(F)c1F.[Zn+2]
InChIInChI=1S/C60H28F10N4O2.Zn/c61-51-49(52(62)56(66)59(69)55(51)65)47-37-21-17-33(71-37)45-31-9-1-5-29-7-3-11-41(43(29)31)75-25-27-13-15-28(16-14-27)26-76-42-12-4-8-30-6-2-10-32(44(30)42)46(35-19-23-39(47)73-35)36-20-24-40(74-36)48(38-22-18-34(45)72-38)50-53(63)57(67)60(70)58(68)54(50)64;/h1-24H,25-26H2;/q-2;+2/b45-33-,45-34-,46-35-,46-36-,47-37-,47-39+,48-38-,48-40+;
InChIKeyMGDIGFWSARCDQS-HYHHKQMUSA-N
MW1092.28 g/mol
LogP15.75
Rot. Bonds2

About zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene

zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene (PubChem CID 22835256) has the molecular formula C60H28F10N4O2Zn and a molecular weight of 1092.28 g/mol. Its IUPAC name is zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene.

Molecular Properties

Compound Namezinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene
PubChem CID22835256
Molecular FormulaC60H28F10N4O2Zn
Molecular Weight1092.28 g/mol
Exact Mass1090.13
IUPAC Namezinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene
SMILESFc1c(F)c(F)c(-c2c3nc(c4c5ccc([n-]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(c6ccc2[n-]6)-c2cccc6cccc(c26)OCc2ccc(cc2)COc2cccc6cccc-4c26)C=C5)C=C3)c(F)c1F.[Zn+2]
InChIInChI=1S/C60H28F10N4O2.Zn/c61-51-49(52(62)56(66)59(69)55(51)65)47-37-21-17-33(71-37)45-31-9-1-5-29-7-3-11-41(43(29)31)75-25-27-13-15-28(16-14-27)26-76-42-12-4-8-30-6-2-10-32(44(30)42)46(35-19-23-39(47)73-35)36-20-24-40(74-36)48(38-22-18-34(45)72-38)50-53(63)57(67)60(70)58(68)54(50)64;/h1-24H,25-26H2;/q-2;+2/b45-33-,45-34-,46-35-,46-36-,47-37-,47-39+,48-38-,48-40+;
InChIKeyMGDIGFWSARCDQS-HYHHKQMUSA-N
XLogP15.75
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.28
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene with MolForge

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Related Compounds

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CID 22835024
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Frequently Asked Questions

What is the IUPAC name of zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene?
The IUPAC name of zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene (CID 22835256) is zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene.
What is the SMILES notation for zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene?
The canonical SMILES for zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene is Fc1c(F)c(F)c(-c2c3nc(c4c5ccc([n-]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(c6ccc2[n-]6)-c2cccc6cccc(c26)OCc2ccc(cc2)COc2cccc6cccc-4c26)C=C5)C=C3)c(F)c1F.[Zn+2].
What is the InChIKey of zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene?
The InChIKey is MGDIGFWSARCDQS-HYHHKQMUSA-N. The full InChI is InChI=1S/C60H28F10N4O2.Zn/c61-51-49(52(62)56(66)59(69)55(51)65)47-37-21-17-33(71-37)45-31-9-1-5-29-7-3-11-41(43(29)31)75-25-27-13-15-28(16-14-27)26-76-42-12-4-8-30-6-2-10-32(44(30)42)46(35-19-23-39(47)73-35)36-20-24-40(74-36)48(38-22-18-34(45)72-38)50-53(63)57(67)60(70)58(68)54(50)64;/h1-24H,25-26H2;/q-2;+2/b45-33-,45-34-,46-35-,46-36-,47-37-,47-39+,48-38-,48-40+;.
What are the key properties of zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene?
zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene has a molecular weight of 1092.28 g/mol, XLogP of 15.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 33,42-bis(2,3,4,5,6-pentafluorophenyl)-11,18-dioxa-47,49-diaza-48,50-diazanidaundecacyclo[26.9.9.213,16.12,6.119,23.129,32.134,37.138,41.143,46.010,54.027,51]tetrapentaconta-1(38),2,4,6(54),7,9,13(53),14,16(52),19,21,23(51),24,26,28(46),29,31,33,35,37(49),39,41,43(47),44-tetracosaene is sourced from PubChem (CID 22835256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).