21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene

C34H24N6O2 — CID 10674177

IUPAC21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccccc4)N=C4c5ccccc5-c5ccccc5C432)cc1
InChIInChI=1S/C34H24N6O2/c41-40(42)27-21-19-26(20-22-27)39-34-31-18-10-9-16-29(31)28-15-7-8-17-30(28)32(34)35-38(25-13-5-2-6-14-25)23-37(34)33(36-39)24-11-3-1-4-12-24/h1-22H,23H2
InChIKeyWSROAEFUPUVOHM-UHFFFAOYSA-N
MW548.61 g/mol
LogP6.79
Rot. Bonds4

About 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene

21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene (PubChem CID 10674177) has the molecular formula C34H24N6O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene.

Molecular Properties

Compound Name21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
PubChem CID10674177
Molecular FormulaC34H24N6O2
Molecular Weight548.61 g/mol
Exact Mass548.20
IUPAC Name21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccccc4)N=C4c5ccccc5-c5ccccc5C432)cc1
InChIInChI=1S/C34H24N6O2/c41-40(42)27-21-19-26(20-22-27)39-34-31-18-10-9-16-29(31)28-15-7-8-17-30(28)32(34)35-38(25-13-5-2-6-14-25)23-37(34)33(36-39)24-11-3-1-4-12-24/h1-22H,23H2
InChIKeyWSROAEFUPUVOHM-UHFFFAOYSA-N
XLogP6.79
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene with MolForge

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Related Compounds

4-(2,5-dimethylphenyl)-3'-(4-nitrophenyl)-2,5'-diphenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazole]
CID 3898665
(8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868163
(8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868165
(8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868169
1-(4-nitrophenyl)-3,7-diphenyl-8aH-[1,2,4]triazolo[4,3-a]pyrimidine
CID 101670221
4-naphthalen-1-yl-3,5-diphenyl-2-(4-phenylphenyl)-3H-1,2,4-triazole
CID 151473674
(5R)-3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]
CID 9513997
(5S)-3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]
CID 9514004
16-(4-Methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
CID 10602986
21-(4-Nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
CID 10624306
16-(4-Chlorophenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
CID 10722018
16-(4-Bromophenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
CID 10770251

Frequently Asked Questions

What is the IUPAC name of 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?
The IUPAC name of 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene (CID 10674177) is 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene.
What is the SMILES notation for 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?
The canonical SMILES for 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccccc4)N=C4c5ccccc5-c5ccccc5C432)cc1.
What is the InChIKey of 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?
The InChIKey is WSROAEFUPUVOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N6O2/c41-40(42)27-21-19-26(20-22-27)39-34-31-18-10-9-16-29(31)28-15-7-8-17-30(28)32(34)35-38(25-13-5-2-6-14-25)23-37(34)33(36-39)24-11-3-1-4-12-24/h1-22H,23H2.
What are the key properties of 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?
21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene has a molecular weight of 548.61 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-nitrophenyl)-16,19-diphenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene is sourced from PubChem (CID 10674177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).