11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C60H46F4N2O6 — CID 90333467

IUPAC11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5cccc(F)c5F)cc5c6c(ccc(c7c(Oc8cccc(F)c8F)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C60H46F4N2O6/c1-27(2)31-13-9-14-32(28(3)4)55(31)65-57(67)37-23-21-35-50-46(72-44-20-12-18-42(62)54(44)64)26-40-48-38(58(68)66(60(40)70)56-33(29(5)6)15-10-16-34(56)30(7)8)24-22-36(52(48)50)49-45(25-39(59(65)69)47(37)51(35)49)71-43-19-11-17-41(61)53(43)63/h9-30H,1-8H3
InChIKeyKHSLYSYYNLPFNL-UHFFFAOYSA-N
MW967.03 g/mol
LogP15.97
Rot. Bonds10

About 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 90333467) has the molecular formula C60H46F4N2O6 and a molecular weight of 967.03 g/mol. Its IUPAC name is 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID90333467
Molecular FormulaC60H46F4N2O6
Molecular Weight967.03 g/mol
Exact Mass966.33
IUPAC Name11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5cccc(F)c5F)cc5c6c(ccc(c7c(Oc8cccc(F)c8F)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C60H46F4N2O6/c1-27(2)31-13-9-14-32(28(3)4)55(31)65-57(67)37-23-21-35-50-46(72-44-20-12-18-42(62)54(44)64)26-40-48-38(58(68)66(60(40)70)56-33(29(5)6)15-10-16-34(56)30(7)8)24-22-36(52(48)50)49-45(25-39(59(65)69)47(37)51(35)49)71-43-19-11-17-41(61)53(43)63/h9-30H,1-8H3
InChIKeyKHSLYSYYNLPFNL-UHFFFAOYSA-N
XLogP15.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.03
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 90333467) is 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5cccc(F)c5F)cc5c6c(ccc(c7c(Oc8cccc(F)c8F)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.
What is the InChIKey of 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is KHSLYSYYNLPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F4N2O6/c1-27(2)31-13-9-14-32(28(3)4)55(31)65-57(67)37-23-21-35-50-46(72-44-20-12-18-42(62)54(44)64)26-40-48-38(58(68)66(60(40)70)56-33(29(5)6)15-10-16-34(56)30(7)8)24-22-36(52(48)50)49-45(25-39(59(65)69)47(37)51(35)49)71-43-19-11-17-41(61)53(43)63/h9-30H,1-8H3.
What are the key properties of 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 967.03 g/mol, XLogP of 15.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis(2,3-difluorophenoxy)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 90333467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).