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

C34H23BrN6O2 — CID 10770251

IUPAC16-(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
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Br)cc4)N=C4c5ccccc5-c5ccccc5C432)cc1
InChIInChI=1S/C34H23BrN6O2/c35-24-14-16-25(17-15-24)39-22-38-33(23-8-2-1-3-9-23)37-40(26-18-20-27(21-19-26)41(42)43)34(38)31-13-7-6-11-29(31)28-10-4-5-12-30(28)32(34)36-39/h1-21H,22H2
InChIKeyROFFTIXWMOUCGR-UHFFFAOYSA-N
MW627.50 g/mol
LogP7.56
Rot. Bonds4

About 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

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 (PubChem CID 10770251) has the molecular formula C34H23BrN6O2 and a molecular weight of 627.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-(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
PubChem CID10770251
Molecular FormulaC34H23BrN6O2
Molecular Weight627.50 g/mol
Exact Mass626.11
IUPAC Name16-(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
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Br)cc4)N=C4c5ccccc5-c5ccccc5C432)cc1
InChIInChI=1S/C34H23BrN6O2/c35-24-14-16-25(17-15-24)39-22-38-33(23-8-2-1-3-9-23)37-40(26-18-20-27(21-19-26)41(42)43)34(38)31-13-7-6-11-29(31)28-10-4-5-12-30(28)32(34)36-39/h1-21H,22H2
InChIKeyROFFTIXWMOUCGR-UHFFFAOYSA-N
XLogP7.56
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.50
LogP ≤ 57.56
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 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 with MolForge

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Related Compounds

(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Br)cc4)N=C4c5ccccc5-c5ccccc5C432)cc1.
What is the InChIKey of 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?
The InChIKey is ROFFTIXWMOUCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrN6O2/c35-24-14-16-25(17-15-24)39-22-38-33(23-8-2-1-3-9-23)37-40(26-18-20-27(21-19-26)41(42)43)34(38)31-13-7-6-11-29(31)28-10-4-5-12-30(28)32(34)36-39/h1-21H,22H2.
What are the key properties of 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?
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 has a molecular weight of 627.50 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10770251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).