16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C36H30N2O4 — CID 19033230

IUPAC16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)c3ccc4c5cccc6c([N+](=O)[O-])ccc(c7ccc(c3c47)C2=O)c65)c1
InChIInChI=1S/C36H30N2O4/c1-35(2,3)19-10-16-27(36(4,5)6)29(18-19)37-33(39)25-13-11-22-20-8-7-9-24-28(38(41)42)17-15-21(30(20)24)23-12-14-26(34(37)40)32(25)31(22)23/h7-18H,1-6H3
InChIKeyMVZZMAYFVAOVTM-UHFFFAOYSA-N
MW554.65 g/mol
LogP9.04
Rot. Bonds2

About 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 19033230) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
PubChem CID19033230
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Name16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)c3ccc4c5cccc6c([N+](=O)[O-])ccc(c7ccc(c3c47)C2=O)c65)c1
InChIInChI=1S/C36H30N2O4/c1-35(2,3)19-10-16-27(36(4,5)6)29(18-19)37-33(39)25-13-11-22-20-8-7-9-24-28(38(41)42)17-15-21(30(20)24)23-12-14-26(34(37)40)32(25)31(22)23/h7-18H,1-6H3
InChIKeyMVZZMAYFVAOVTM-UHFFFAOYSA-N
XLogP9.04
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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'}

Analyze 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 19033230) is 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)c3ccc4c5cccc6c([N+](=O)[O-])ccc(c7ccc(c3c47)C2=O)c65)c1.
What is the InChIKey of 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is MVZZMAYFVAOVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-35(2,3)19-10-16-27(36(4,5)6)29(18-19)37-33(39)25-13-11-22-20-8-7-9-24-28(38(41)42)17-15-21(30(20)24)23-12-14-26(34(37)40)32(25)31(22)23/h7-18H,1-6H3.
What are the key properties of 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 554.65 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 19033230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).