7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C40H6Cl8F12N2O4 — CID 58194114

IUPAC7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2c(Cl)c(Cl)c3c4c(Cl)c(Cl)c5c6c(c(Cl)c(Cl)c(c7c(Cl)c(Cl)c(c2c37)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c64)C(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C5=O
InChIInChI=1S/C40H6Cl8F12N2O4/c41-25-17-13-15-21(29(25)45)33(63)61(11-3-7(37(49,50)51)1-8(4-11)38(52,53)54)34(64)22(15)30(46)26(42)18(13)20-14-16-23(31(47)27(43)19(14)17)35(65)62(36(66)24(16)32(48)28(20)44)12-5-9(39(55,56)57)2-10(6-12)40(58,59)60/h1-6H
InChIKeyGVLSLTQZLRSGLQ-UHFFFAOYSA-N
MW1090.10 g/mol
LogP16.64
Rot. Bonds2

About 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 58194114) has the molecular formula C40H6Cl8F12N2O4 and a molecular weight of 1090.10 g/mol. Its IUPAC name is 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID58194114
Molecular FormulaC40H6Cl8F12N2O4
Molecular Weight1090.10 g/mol
Exact Mass1085.76
IUPAC Name7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2c(Cl)c(Cl)c3c4c(Cl)c(Cl)c5c6c(c(Cl)c(Cl)c(c7c(Cl)c(Cl)c(c2c37)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c64)C(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C5=O
InChIInChI=1S/C40H6Cl8F12N2O4/c41-25-17-13-15-21(29(25)45)33(63)61(11-3-7(37(49,50)51)1-8(4-11)38(52,53)54)34(64)22(15)30(46)26(42)18(13)20-14-16-23(31(47)27(43)19(14)17)35(65)62(36(66)24(16)32(48)28(20)44)12-5-9(39(55,56)57)2-10(6-12)40(58,59)60/h1-6H
InChIKeyGVLSLTQZLRSGLQ-UHFFFAOYSA-N
XLogP16.64
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.10
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 58194114) is 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is O=C1c2c(Cl)c(Cl)c3c4c(Cl)c(Cl)c5c6c(c(Cl)c(Cl)c(c7c(Cl)c(Cl)c(c2c37)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c64)C(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C5=O.
What is the InChIKey of 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is GVLSLTQZLRSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H6Cl8F12N2O4/c41-25-17-13-15-21(29(25)45)33(63)61(11-3-7(37(49,50)51)1-8(4-11)38(52,53)54)34(64)22(15)30(46)26(42)18(13)20-14-16-23(31(47)27(43)19(14)17)35(65)62(36(66)24(16)32(48)28(20)44)12-5-9(39(55,56)57)2-10(6-12)40(58,59)60/h1-6H.
What are the key properties of 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1090.10 g/mol, XLogP of 16.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 58194114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).