5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin

C37H23N7O6 — CID 136835247

IUPAC5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin
SMILESO=[N+]([O-])c1ccccc1-c1c2nc(c3ccc([nH]3)c(-c3ccccc3[N+](=O)[O-])c3ccc([nH]3)c(-c3ccccc3[N+](=O)[O-])c3ccc1[nH]3)C=C2
InChIInChI=1S/C37H23N7O6/c45-42(46)32-10-4-1-7-21(32)35-26-15-13-24(38-26)25-14-16-27(39-25)36(22-8-2-5-11-33(22)43(47)48)29-18-20-31(41-29)37(30-19-17-28(35)40-30)23-9-3-6-12-34(23)44(49)50/h1-20,38,40-41H/b25-24-,35-26-,35-28-,36-27-,36-29-,37-30-,37-31-
InChIKeyRHAIMQYKCAWNAY-VJCWWXEVSA-N
MW661.63 g/mol
LogP9.42
Rot. Bonds6

About 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin

5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin (PubChem CID 136835247) has the molecular formula C37H23N7O6 and a molecular weight of 661.63 g/mol. Its IUPAC name is 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin
PubChem CID136835247
Molecular FormulaC37H23N7O6
Molecular Weight661.63 g/mol
Exact Mass661.17
IUPAC Name5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin
SMILESO=[N+]([O-])c1ccccc1-c1c2nc(c3ccc([nH]3)c(-c3ccccc3[N+](=O)[O-])c3ccc([nH]3)c(-c3ccccc3[N+](=O)[O-])c3ccc1[nH]3)C=C2
InChIInChI=1S/C37H23N7O6/c45-42(46)32-10-4-1-7-21(32)35-26-15-13-24(38-26)25-14-16-27(39-25)36(22-8-2-5-11-33(22)43(47)48)29-18-20-31(41-29)37(30-19-17-28(35)40-30)23-9-3-6-12-34(23)44(49)50/h1-20,38,40-41H/b25-24-,35-26-,35-28-,36-27-,36-29-,37-30-,37-31-
InChIKeyRHAIMQYKCAWNAY-VJCWWXEVSA-N
XLogP9.42
TPSA189.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 59.42
H-Bond Donors ≤ 53
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'}

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Related Compounds

5,10,15-tris(2,3-dichlorophenyl)-20-(2-nitrophenyl)-21,23-dihydroporphyrin
CID 141330423
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
CID 162310326
CID 162310326
5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
CID 136862430
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile
CID 11411677
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
CID 136749684
5,10,15,20-tetrakis(2-ethenylphenyl)-21,23-dihydroporphyrin
CID 136954903
[2-[10,15,20-tris[2-(aminomethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanamine
CID 135409013

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin (CID 136835247) is 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin is O=[N+]([O-])c1ccccc1-c1c2nc(c3ccc([nH]3)c(-c3ccccc3[N+](=O)[O-])c3ccc([nH]3)c(-c3ccccc3[N+](=O)[O-])c3ccc1[nH]3)C=C2.
What is the InChIKey of 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is RHAIMQYKCAWNAY-VJCWWXEVSA-N. The full InChI is InChI=1S/C37H23N7O6/c45-42(46)32-10-4-1-7-21(32)35-26-15-13-24(38-26)25-14-16-27(39-25)36(22-8-2-5-11-33(22)43(47)48)29-18-20-31(41-29)37(30-19-17-28(35)40-30)23-9-3-6-12-34(23)44(49)50/h1-20,38,40-41H/b25-24-,35-26-,35-28-,36-27-,36-29-,37-30-,37-31-.
What are the key properties of 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin?
5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 661.63 g/mol, XLogP of 9.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 136835247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).