10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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

C36H22Cl8N2O4 — CID 58194115

IUPAC10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C36H22Cl8N2O4/c37-25-17-13-15-21(29(25)41)33(47)45(11-7-3-1-4-8-11)34(48)22(15)30(42)26(38)18(13)20-14-16-23(31(43)27(39)19(14)17)35(49)46(12-9-5-2-6-10-12)36(50)24(16)32(44)28(20)40/h11-12H,1-10H2
InChIKeyDWZMJIWUNYTXPX-UHFFFAOYSA-N
MW830.21 g/mol
LogP12.82
Rot. Bonds2

About 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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

10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 58194115) has the molecular formula C36H22Cl8N2O4 and a molecular weight of 830.21 g/mol. Its IUPAC name is 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 Name10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 CID58194115
Molecular FormulaC36H22Cl8N2O4
Molecular Weight830.21 g/mol
Exact Mass825.91
IUPAC Name10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C36H22Cl8N2O4/c37-25-17-13-15-21(29(25)41)33(47)45(11-7-3-1-4-8-11)34(48)22(15)30(42)26(38)18(13)20-14-16-23(31(43)27(39)19(14)17)35(49)46(12-9-5-2-6-10-12)36(50)24(16)32(44)28(20)40/h11-12H,1-10H2
InChIKeyDWZMJIWUNYTXPX-UHFFFAOYSA-N
XLogP12.82
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.21
LogP ≤ 512.82
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 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 58194115) is 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O.
What is the InChIKey of 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 DWZMJIWUNYTXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Cl8N2O4/c37-25-17-13-15-21(29(25)41)33(47)45(11-7-3-1-4-8-11)34(48)22(15)30(42)26(38)18(13)20-14-16-23(31(43)27(39)19(14)17)35(49)46(12-9-5-2-6-10-12)36(50)24(16)32(44)28(20)40/h11-12H,1-10H2.
What are the key properties of 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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?
10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 830.21 g/mol, XLogP of 12.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-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 58194115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).