5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene

C29H32N8O4 — CID 10875368

IUPAC5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
SMILESCC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1CN1CN2Cc2c(C(C)(C)C)nn(-c3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C29H32N8O4/c1-28(2,3)24-22-15-32-17-33(26(22)34(30-24)18-7-11-20(12-8-18)36(38)39)16-23-25(29(4,5)6)31-35(27(23)32)19-9-13-21(14-10-19)37(40)41/h7-14H,15-17H2,1-6H3
InChIKeyGMAHHWMZUNTKBD-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.77
Rot. Bonds4

About 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene

5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene (PubChem CID 10875368) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene.

Molecular Properties

Compound Name5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
PubChem CID10875368
Molecular FormulaC29H32N8O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Name5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
SMILESCC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1CN1CN2Cc2c(C(C)(C)C)nn(-c3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C29H32N8O4/c1-28(2,3)24-22-15-32-17-33(26(22)34(30-24)18-7-11-20(12-8-18)36(38)39)16-23-25(29(4,5)6)31-35(27(23)32)19-9-13-21(14-10-19)37(40)41/h7-14H,15-17H2,1-6H3
InChIKeyGMAHHWMZUNTKBD-UHFFFAOYSA-N
XLogP5.77
TPSA128.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene with MolForge

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Related Compounds

3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine
CID 135475703
5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 66020715
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine
CID 61212313
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3278234
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole
CID 102571886
6-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)indazole
CID 134230757
3-methyl-1,6-bis(4-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine
CID 10762124

Frequently Asked Questions

What is the IUPAC name of 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
The IUPAC name of 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene (CID 10875368) is 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene.
What is the SMILES notation for 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
The canonical SMILES for 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene is CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1CN1CN2Cc2c(C(C)(C)C)nn(-c3ccc([N+](=O)[O-])cc3)c21.
What is the InChIKey of 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
The InChIKey is GMAHHWMZUNTKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-28(2,3)24-22-15-32-17-33(26(22)34(30-24)18-7-11-20(12-8-18)36(38)39)16-23-25(29(4,5)6)31-35(27(23)32)19-9-13-21(14-10-19)37(40)41/h7-14H,15-17H2,1-6H3.
What are the key properties of 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene has a molecular weight of 556.63 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene is sourced from PubChem (CID 10875368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).