2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile

C36H23N5O2 — CID 155792283

IUPAC2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C36H23N5O2/c37-23-26-22-25(16-19-33(26)41(42)43)32-18-17-30-31-24-38-21-20-34(31)40(35(30)39-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-22,24H
InChIKeyZAKKIVUTQDASDO-UHFFFAOYSA-N
MW557.61 g/mol
LogP7.87
Rot. Bonds6

About 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile

2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile (PubChem CID 155792283) has the molecular formula C36H23N5O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile
PubChem CID155792283
Molecular FormulaC36H23N5O2
Molecular Weight557.61 g/mol
Exact Mass557.19
IUPAC Name2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C36H23N5O2/c37-23-26-22-25(16-19-33(26)41(42)43)32-18-17-30-31-24-38-21-20-34(31)40(35(30)39-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-22,24H
InChIKeyZAKKIVUTQDASDO-UHFFFAOYSA-N
XLogP7.87
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-7-yl)-3-methylbenzonitrile
CID 9865060
3-Methyl-4-(10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-7-yl)benzonitrile
CID 9925019
3-{4-[1-(4-Fluoro-phenyl)-5-pyrimidin-2-yl-1H-indol-3-yl]-piperidin-1-yl}-propionitrile
CID 10310103
6-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-(2-nitrophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 72195471
6-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-nitrophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 72195608
4-{4-[2-(4-Nitro-phenyl)-ethyl]-piperazin-1-yl}-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carbonitrile
CID 10094280
9-[(1R)-1-phenylethyl]-2-pyridin-4-ylpyrimido[4,5-b]indol-4-amine
CID 10406540
9-[(1R)-1-phenylethyl]-2-pyridin-3-ylpyrimido[4,5-b]indol-4-amine
CID 10713887
9-Phenyl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-1,3,9-triaza-fluoren-4-ylamine
CID 10759656
4-{4-[2-(2-Nitro-phenyl)-ethyl]-piperazin-1-yl}-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carbonitrile
CID 11362459
4-(6-Nitroindol-1-yl)pyrimidin-2-amine
CID 71580737
1-(2-Aminopyrimidin-4-yl)indole-5-carbonitrile
CID 71580741

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile?
The IUPAC name of 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile (CID 155792283) is 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile.
What is the SMILES notation for 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile?
The canonical SMILES for 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile is N#Cc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile?
The InChIKey is ZAKKIVUTQDASDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N5O2/c37-23-26-22-25(16-19-33(26)41(42)43)32-18-17-30-31-24-38-21-20-34(31)40(35(30)39-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-22,24H.
What are the key properties of 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile?
2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile has a molecular weight of 557.61 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile is sourced from PubChem (CID 155792283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).