7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione

C48H46Br2N2O2 — CID 155929734

IUPAC7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione
SMILESCC(C)(C)c1cc(Br)c2c(c1)c(=O)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)c1cc(C(C)(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Br)c3n5c21
InChIInChI=1S/C48H46Br2N2O2/c1-45(2,3)23-13-29-27-21-38-28(22-37(27)51-39(29)31(15-23)43(53)33-17-25(47(7,8)9)19-35(49)41(33)51)30-14-24(46(4,5)6)16-32-40(30)52(38)42-34(44(32)54)18-26(20-36(42)50)48(10,11)12/h13-22H,1-12H3
InChIKeyOZJJLDBLLJGLBT-UHFFFAOYSA-N
MW842.72 g/mol
LogP13.42
Rot. Bonds

About 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione

7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione (PubChem CID 155929734) has the molecular formula C48H46Br2N2O2 and a molecular weight of 842.72 g/mol. Its IUPAC name is 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione.

Molecular Properties

Compound Name7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione
PubChem CID155929734
Molecular FormulaC48H46Br2N2O2
Molecular Weight842.72 g/mol
Exact Mass840.19
IUPAC Name7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione
SMILESCC(C)(C)c1cc(Br)c2c(c1)c(=O)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)c1cc(C(C)(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Br)c3n5c21
InChIInChI=1S/C48H46Br2N2O2/c1-45(2,3)23-13-29-27-21-38-28(22-37(27)51-39(29)31(15-23)43(53)33-17-25(47(7,8)9)19-35(49)41(33)51)30-14-24(46(4,5)6)16-32-40(30)52(38)42-34(44(32)54)18-26(20-36(42)50)48(10,11)12/h13-22H,1-12H3
InChIKeyOZJJLDBLLJGLBT-UHFFFAOYSA-N
XLogP13.42
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.72
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione?
The IUPAC name of 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione (CID 155929734) is 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione.
What is the SMILES notation for 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione?
The canonical SMILES for 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione is CC(C)(C)c1cc(Br)c2c(c1)c(=O)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)c1cc(C(C)(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Br)c3n5c21.
What is the InChIKey of 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione?
The InChIKey is OZJJLDBLLJGLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Br2N2O2/c1-45(2,3)23-13-29-27-21-38-28(22-37(27)51-39(29)31(15-23)43(53)33-17-25(47(7,8)9)19-35(49)41(33)51)30-14-24(46(4,5)6)16-32-40(30)52(38)42-34(44(32)54)18-26(20-36(42)50)48(10,11)12/h13-22H,1-12H3.
What are the key properties of 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione?
7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione has a molecular weight of 842.72 g/mol, XLogP of 13.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,23-dibromo-9,15,25,31-tetratert-butyl-5,21-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(33),2,4(18),6(11),7,9,13,15,17(34),19,22(27),23,25,29,31-pentadecaene-12,28-dione is sourced from PubChem (CID 155929734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).