7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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

C86H34F52N2O8 — CID 162477700

IUPAC7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)cc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C6=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C86H34F52N2O8/c1-31-23-41(63(87,88)67(95,96)71(103,104)75(111,112)79(119,120)83(127,128)129)57(42(24-31)64(89,90)68(97,98)72(105,106)76(113,114)80(121,122)84(130,131)132)139-59(141)37-27-45(145-33-15-7-3-8-16-33)51-53-47(147-35-19-11-5-12-20-35)29-39-50-40(30-48(148-36-21-13-6-14-22-36)54(56(50)53)52-46(146-34-17-9-4-10-18-34)28-38(60(139)142)49(37)55(51)52)62(144)140(61(39)143)58-43(65(91,92)69(99,100)73(107,108)77(115,116)81(123,124)85(133,134)135)25-32(2)26-44(58)66(93,94)70(101,102)74(109,110)78(117,118)82(125,126)86(136,137)138/h3-30H,1-2H3
InChIKeyVCDGLZULXBJFPQ-UHFFFAOYSA-N
MW2211.12 g/mol
LogP31.91
Rot. Bonds30

About 7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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 162477700) has the molecular formula C86H34F52N2O8 and a molecular weight of 2211.12 g/mol. Its IUPAC name is 7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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 CID162477700
Molecular FormulaC86H34F52N2O8
Molecular Weight2211.12 g/mol
Exact Mass2210.15
IUPAC Name7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)cc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C6=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C86H34F52N2O8/c1-31-23-41(63(87,88)67(95,96)71(103,104)75(111,112)79(119,120)83(127,128)129)57(42(24-31)64(89,90)68(97,98)72(105,106)76(113,114)80(121,122)84(130,131)132)139-59(141)37-27-45(145-33-15-7-3-8-16-33)51-53-47(147-35-19-11-5-12-20-35)29-39-50-40(30-48(148-36-21-13-6-14-22-36)54(56(50)53)52-46(146-34-17-9-4-10-18-34)28-38(60(139)142)49(37)55(51)52)62(144)140(61(39)143)58-43(65(91,92)69(99,100)73(107,108)77(115,116)81(123,124)85(133,134)135)25-32(2)26-44(58)66(93,94)70(101,102)74(109,110)78(117,118)82(125,126)86(136,137)138/h3-30H,1-2H3
InChIKeyVCDGLZULXBJFPQ-UHFFFAOYSA-N
XLogP31.91
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002211.12
LogP ≤ 531.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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 162477700) is 7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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 Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)cc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C6=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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 VCDGLZULXBJFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H34F52N2O8/c1-31-23-41(63(87,88)67(95,96)71(103,104)75(111,112)79(119,120)83(127,128)129)57(42(24-31)64(89,90)68(97,98)72(105,106)76(113,114)80(121,122)84(130,131)132)139-59(141)37-27-45(145-33-15-7-3-8-16-33)51-53-47(147-35-19-11-5-12-20-35)29-39-50-40(30-48(148-36-21-13-6-14-22-36)54(56(50)53)52-46(146-34-17-9-4-10-18-34)28-38(60(139)142)49(37)55(51)52)62(144)140(61(39)143)58-43(65(91,92)69(99,100)73(107,108)77(115,116)81(123,124)85(133,134)135)25-32(2)26-44(58)66(93,94)70(101,102)74(109,110)78(117,118)82(125,126)86(136,137)138/h3-30H,1-2H3.
What are the key properties of 7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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 2211.12 g/mol, XLogP of 31.91, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[4-methyl-2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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 162477700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).