10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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

C28H12Cl8N4O4 — CID 143766131

IUPAC10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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
SMILESCNCN1C(=O)c2c(Cl)c(Cl)c3c4c(Cl)c(Cl)c5c6c(c(Cl)c(Cl)c(c7c(Cl)c(Cl)c(c2c37)C1=O)c64)C(=O)N(CNC)C5=O
InChIInChI=1S/C28H12Cl8N4O4/c1-37-3-39-25(41)13-7-5-9(17(29)21(13)33)11-6-8-15(23(35)19(11)31)27(43)40(4-38-2)28(44)16(8)24(36)20(32)12(6)10(5)18(30)22(34)14(7)26(39)42/h37-38H,3-4H2,1-2H3
InChIKeyQZUVUBBJQIIDIL-UHFFFAOYSA-N
MW752.05 g/mol
LogP8.51
Rot. Bonds4

About 10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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-bis(methylaminomethyl)-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 143766131) has the molecular formula C28H12Cl8N4O4 and a molecular weight of 752.05 g/mol. Its IUPAC name is 10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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-bis(methylaminomethyl)-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 CID143766131
Molecular FormulaC28H12Cl8N4O4
Molecular Weight752.05 g/mol
Exact Mass747.84
IUPAC Name10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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
SMILESCNCN1C(=O)c2c(Cl)c(Cl)c3c4c(Cl)c(Cl)c5c6c(c(Cl)c(Cl)c(c7c(Cl)c(Cl)c(c2c37)C1=O)c64)C(=O)N(CNC)C5=O
InChIInChI=1S/C28H12Cl8N4O4/c1-37-3-39-25(41)13-7-5-9(17(29)21(13)33)11-6-8-15(23(35)19(11)31)27(43)40(4-38-2)28(44)16(8)24(36)20(32)12(6)10(5)18(30)22(34)14(7)26(39)42/h37-38H,3-4H2,1-2H3
InChIKeyQZUVUBBJQIIDIL-UHFFFAOYSA-N
XLogP8.51
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.05
LogP ≤ 58.51
H-Bond Donors ≤ 52
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 10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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-bis(methylaminomethyl)-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-bis(methylaminomethyl)-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 143766131) is 10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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-bis(methylaminomethyl)-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-bis(methylaminomethyl)-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 CNCN1C(=O)c2c(Cl)c(Cl)c3c4c(Cl)c(Cl)c5c6c(c(Cl)c(Cl)c(c7c(Cl)c(Cl)c(c2c37)C1=O)c64)C(=O)N(CNC)C5=O.
What is the InChIKey of 10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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 QZUVUBBJQIIDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12Cl8N4O4/c1-37-3-39-25(41)13-7-5-9(17(29)21(13)33)11-6-8-15(23(35)19(11)31)27(43)40(4-38-2)28(44)16(8)24(36)20(32)12(6)10(5)18(30)22(34)14(7)26(39)42/h37-38H,3-4H2,1-2H3.
What are the key properties of 10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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-bis(methylaminomethyl)-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 752.05 g/mol, XLogP of 8.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,14,15,21,22,25,26-octachloro-7,18-bis(methylaminomethyl)-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 143766131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).