7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C84H30F20N2O12 — CID 162477696

IUPAC7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESO=C1c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C(=O)N1c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Oc1c(F)c(F)c(F)c(F)c1F)c64)C(=O)N(c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Oc1c(F)c(F)c(F)c(F)c1F)C5=O
InChIInChI=1S/C84H30F20N2O12/c85-55-59(89)67(97)77(68(98)60(55)90)115-39-23-13-24-40(116-78-69(99)61(91)56(86)62(92)70(78)100)75(39)105-81(107)35-27-43(111-31-15-5-1-6-16-31)49-50-44(112-32-17-7-2-8-18-32)28-37-48-38(30-46(114-34-21-11-4-12-22-34)52(54(48)50)51-45(113-33-19-9-3-10-20-33)29-36(82(105)108)47(35)53(49)51)84(110)106(83(37)109)76-41(117-79-71(101)63(93)57(87)64(94)72(79)102)25-14-26-42(76)118-80-73(103)65(95)58(88)66(96)74(80)104/h1-30H
InChIKeyBOFPROGVHSCCJR-UHFFFAOYSA-N
MW1639.13 g/mol
LogP24.46
Rot. Bonds18

About 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 162477696) has the molecular formula C84H30F20N2O12 and a molecular weight of 1639.13 g/mol. Its IUPAC name is 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID162477696
Molecular FormulaC84H30F20N2O12
Molecular Weight1639.13 g/mol
Exact Mass1638.15
IUPAC Name7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESO=C1c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C(=O)N1c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Oc1c(F)c(F)c(F)c(F)c1F)c64)C(=O)N(c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Oc1c(F)c(F)c(F)c(F)c1F)C5=O
InChIInChI=1S/C84H30F20N2O12/c85-55-59(89)67(97)77(68(98)60(55)90)115-39-23-13-24-40(116-78-69(99)61(91)56(86)62(92)70(78)100)75(39)105-81(107)35-27-43(111-31-15-5-1-6-16-31)49-50-44(112-32-17-7-2-8-18-32)28-37-48-38(30-46(114-34-21-11-4-12-22-34)52(54(48)50)51-45(113-33-19-9-3-10-20-33)29-36(82(105)108)47(35)53(49)51)84(110)106(83(37)109)76-41(117-79-71(101)63(93)57(87)64(94)72(79)102)25-14-26-42(76)118-80-73(103)65(95)58(88)66(96)74(80)104/h1-30H
InChIKeyBOFPROGVHSCCJR-UHFFFAOYSA-N
XLogP24.46
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.13
LogP ≤ 524.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 162477696) is 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is O=C1c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C(=O)N1c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Oc1c(F)c(F)c(F)c(F)c1F)c64)C(=O)N(c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Oc1c(F)c(F)c(F)c(F)c1F)C5=O.
What is the InChIKey of 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The InChIKey is BOFPROGVHSCCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H30F20N2O12/c85-55-59(89)67(97)77(68(98)60(55)90)115-39-23-13-24-40(116-78-69(99)61(91)56(86)62(92)70(78)100)75(39)105-81(107)35-27-43(111-31-15-5-1-6-16-31)49-50-44(112-32-17-7-2-8-18-32)28-37-48-38(30-46(114-34-21-11-4-12-22-34)52(54(48)50)51-45(113-33-19-9-3-10-20-33)29-36(82(105)108)47(35)53(49)51)84(110)106(83(37)109)76-41(117-79-71(101)63(93)57(87)64(94)72(79)102)25-14-26-42(76)118-80-73(103)65(95)58(88)66(96)74(80)104/h1-30H.
What are the key properties of 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1639.13 g/mol, XLogP of 24.46, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,6-bis(2,3,4,5,6-pentafluorophenoxy)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 162477696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).