5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C26H13Br2Cl4NO4 — CID 154951958

IUPAC5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESO=C1c2cc(Cl)c3c4c(Cl)cc(Br)c5c(Br)cc(Cl)c(c6c(Cl)cc(c2c36)C(=O)N1CCOCCO)c54
InChIInChI=1S/C26H13Br2Cl4NO4/c27-11-7-15(31)21-19-13(29)5-9-17-10(26(36)33(25(9)35)1-3-37-4-2-34)6-14(30)20(23(17)19)22-16(32)8-12(28)18(11)24(21)22/h5-8,34H,1-4H2
InChIKeyGXWNEGPFNQAAEN-UHFFFAOYSA-N
MW705.01 g/mol
LogP8.48
Rot. Bonds5

About 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 154951958) has the molecular formula C26H13Br2Cl4NO4 and a molecular weight of 705.01 g/mol. Its IUPAC name is 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

Compound Name5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
PubChem CID154951958
Molecular FormulaC26H13Br2Cl4NO4
Molecular Weight705.01 g/mol
Exact Mass700.80
IUPAC Name5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESO=C1c2cc(Cl)c3c4c(Cl)cc(Br)c5c(Br)cc(Cl)c(c6c(Cl)cc(c2c36)C(=O)N1CCOCCO)c54
InChIInChI=1S/C26H13Br2Cl4NO4/c27-11-7-15(31)21-19-13(29)5-9-17-10(26(36)33(25(9)35)1-3-37-4-2-34)6-14(30)20(23(17)19)22-16(32)8-12(28)18(11)24(21)22/h5-8,34H,1-4H2
InChIKeyGXWNEGPFNQAAEN-UHFFFAOYSA-N
XLogP8.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.01
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The IUPAC name of 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 154951958) is 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.
What is the SMILES notation for 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The canonical SMILES for 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is O=C1c2cc(Cl)c3c4c(Cl)cc(Br)c5c(Br)cc(Cl)c(c6c(Cl)cc(c2c36)C(=O)N1CCOCCO)c54.
What is the InChIKey of 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The InChIKey is GXWNEGPFNQAAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13Br2Cl4NO4/c27-11-7-15(31)21-19-13(29)5-9-17-10(26(36)33(25(9)35)1-3-37-4-2-34)6-14(30)20(23(17)19)22-16(32)8-12(28)18(11)24(21)22/h5-8,34H,1-4H2.
What are the key properties of 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 705.01 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 154951958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).