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

C48H48N2O2 — CID 155929733

IUPAC9,15,25,31-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)c1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)c1cc(C(C)(C)C)cc2c(=O)c3cc(C(C)(C)C)ccc3n5c21
InChIInChI=1S/C48H48N2O2/c1-45(2,3)25-13-15-37-33(17-25)43(51)35-21-27(47(7,8)9)19-31-29-24-40-30(23-39(29)49(37)41(31)35)32-20-28(48(10,11)12)22-36-42(32)50(40)38-16-14-26(46(4,5)6)18-34(38)44(36)52/h13-24H,1-12H3
InChIKeyMWZWJTIFPURPPH-UHFFFAOYSA-N
MW684.92 g/mol
LogP11.90
Rot. Bonds

About 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

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 155929733) has the molecular formula C48H48N2O2 and a molecular weight of 684.92 g/mol. Its IUPAC name is 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 Name9,15,25,31-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 CID155929733
Molecular FormulaC48H48N2O2
Molecular Weight684.92 g/mol
Exact Mass684.37
IUPAC Name9,15,25,31-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)c1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)c1cc(C(C)(C)C)cc2c(=O)c3cc(C(C)(C)C)ccc3n5c21
InChIInChI=1S/C48H48N2O2/c1-45(2,3)25-13-15-37-33(17-25)43(51)35-21-27(47(7,8)9)19-31-29-24-40-30(23-39(29)49(37)41(31)35)32-20-28(48(10,11)12)22-36-42(32)50(40)38-16-14-26(46(4,5)6)18-34(38)44(36)52/h13-24H,1-12H3
InChIKeyMWZWJTIFPURPPH-UHFFFAOYSA-N
XLogP11.90
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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

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 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 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 155929733) is 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 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 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)c1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)c1cc(C(C)(C)C)cc2c(=O)c3cc(C(C)(C)C)ccc3n5c21.
What is the InChIKey of 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 MWZWJTIFPURPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O2/c1-45(2,3)25-13-15-37-33(17-25)43(51)35-21-27(47(7,8)9)19-31-29-24-40-30(23-39(29)49(37)41(31)35)32-20-28(48(10,11)12)22-36-42(32)50(40)38-16-14-26(46(4,5)6)18-34(38)44(36)52/h13-24H,1-12H3.
What are the key properties of 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?
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 684.92 g/mol, XLogP of 11.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 155929733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).