6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide

C28H10Cl4N6O4 — CID 134402497

IUPAC6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide
SMILESO=C(c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)N(Cl)Cl)cc6nc5c5ccc(c(=O)n21)c3c45)N(Cl)Cl
InChIInChI=1S/C28H10Cl4N6O4/c29-37(30)25(39)11-1-7-19-17(9-11)33-23-13-3-6-16-22-14(4-5-15(21(13)22)27(41)35(19)23)24-34-18-10-12(26(40)38(31)32)2-8-20(18)36(24)28(16)42/h1-10H
InChIKeyYRCQHTSZLVRTNF-UHFFFAOYSA-N
MW636.24 g/mol
LogP5.84
Rot. Bonds2

About 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide

6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide (PubChem CID 134402497) has the molecular formula C28H10Cl4N6O4 and a molecular weight of 636.24 g/mol. Its IUPAC name is 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide.

Molecular Properties

Compound Name6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide
PubChem CID134402497
Molecular FormulaC28H10Cl4N6O4
Molecular Weight636.24 g/mol
Exact Mass633.95
IUPAC Name6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide
SMILESO=C(c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)N(Cl)Cl)cc6nc5c5ccc(c(=O)n21)c3c45)N(Cl)Cl
InChIInChI=1S/C28H10Cl4N6O4/c29-37(30)25(39)11-1-7-19-17(9-11)33-23-13-3-6-16-22-14(4-5-15(21(13)22)27(41)35(19)23)24-34-18-10-12(26(40)38(31)32)2-8-20(18)36(24)28(16)42/h1-10H
InChIKeyYRCQHTSZLVRTNF-UHFFFAOYSA-N
XLogP5.84
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.24
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide?
The IUPAC name of 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide (CID 134402497) is 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide.
What is the SMILES notation for 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide?
The canonical SMILES for 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide is O=C(c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)N(Cl)Cl)cc6nc5c5ccc(c(=O)n21)c3c45)N(Cl)Cl.
What is the InChIKey of 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide?
The InChIKey is YRCQHTSZLVRTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10Cl4N6O4/c29-37(30)25(39)11-1-7-19-17(9-11)33-23-13-3-6-16-22-14(4-5-15(21(13)22)27(41)35(19)23)24-34-18-10-12(26(40)38(31)32)2-8-20(18)36(24)28(16)42/h1-10H.
What are the key properties of 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide?
6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide has a molecular weight of 636.24 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide is sourced from PubChem (CID 134402497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).