7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol

C51H57N3O3Se3 — CID 102278404

IUPAC7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
SMILESCc1cc2c(O)c(c1)CN(CC[Se]c1ccccc1)Cc1cc(C)cc(c1O)CN(CC[Se]c1ccccc1)Cc1cc(C)cc(c1O)CN(CC[Se]c1ccccc1)C2
InChIInChI=1S/C51H57N3O3Se3/c1-37-25-40-31-52(19-22-58-46-13-7-4-8-14-46)33-42-27-38(2)29-44(50(42)56)35-54(21-24-60-48-17-11-6-12-18-48)36-45-30-39(3)28-43(51(45)57)34-53(32-41(26-37)49(40)55)20-23-59-47-15-9-5-10-16-47/h4-18,25-30,55-57H,19-24,31-36H2,1-3H3
InChIKeyANXSCUDLEPGYNF-UHFFFAOYSA-N
MW996.91 g/mol
LogP7.39
Rot. Bonds12

About 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol

7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol (PubChem CID 102278404) has the molecular formula C51H57N3O3Se3 and a molecular weight of 996.91 g/mol. Its IUPAC name is 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol.

Molecular Properties

Compound Name7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
PubChem CID102278404
Molecular FormulaC51H57N3O3Se3
Molecular Weight996.91 g/mol
Exact Mass999.19
IUPAC Name7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
SMILESCc1cc2c(O)c(c1)CN(CC[Se]c1ccccc1)Cc1cc(C)cc(c1O)CN(CC[Se]c1ccccc1)Cc1cc(C)cc(c1O)CN(CC[Se]c1ccccc1)C2
InChIInChI=1S/C51H57N3O3Se3/c1-37-25-40-31-52(19-22-58-46-13-7-4-8-14-46)33-42-27-38(2)29-44(50(42)56)35-54(21-24-60-48-17-11-6-12-18-48)36-45-30-39(3)28-43(51(45)57)34-53(32-41(26-37)49(40)55)20-23-59-47-15-9-5-10-16-47/h4-18,25-30,55-57H,19-24,31-36H2,1-3H3
InChIKeyANXSCUDLEPGYNF-UHFFFAOYSA-N
XLogP7.39
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.91
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol?
The IUPAC name of 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol (CID 102278404) is 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol.
What is the SMILES notation for 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol?
The canonical SMILES for 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol is Cc1cc2c(O)c(c1)CN(CC[Se]c1ccccc1)Cc1cc(C)cc(c1O)CN(CC[Se]c1ccccc1)Cc1cc(C)cc(c1O)CN(CC[Se]c1ccccc1)C2.
What is the InChIKey of 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol?
The InChIKey is ANXSCUDLEPGYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N3O3Se3/c1-37-25-40-31-52(19-22-58-46-13-7-4-8-14-46)33-42-27-38(2)29-44(50(42)56)35-54(21-24-60-48-17-11-6-12-18-48)36-45-30-39(3)28-43(51(45)57)34-53(32-41(26-37)49(40)55)20-23-59-47-15-9-5-10-16-47/h4-18,25-30,55-57H,19-24,31-36H2,1-3H3.
What are the key properties of 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol?
7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol has a molecular weight of 996.91 g/mol, XLogP of 7.39, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol is sourced from PubChem (CID 102278404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).