2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile

C46H30N6O2 — CID 11411677

IUPAC2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile
SMILESN#CCc1cc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C46H30N6O2/c47-27-26-32-28-33(16-25-42(32)52(53)54)46-40-23-21-38(50-40)44(30-12-6-2-7-13-30)36-19-17-34(48-36)43(29-10-4-1-5-11-29)35-18-20-37(49-35)45(31-14-8-3-9-15-31)39-22-24-41(46)51-39/h1-25,28,50-51H,26H2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-
InChIKeyBQFNPANVFHZXNH-KQWSROBNSA-N
MW698.79 g/mol
LogP11.30
Rot. Bonds6

About 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile

2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile (PubChem CID 11411677) has the molecular formula C46H30N6O2 and a molecular weight of 698.79 g/mol. Its IUPAC name is 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile
PubChem CID11411677
Molecular FormulaC46H30N6O2
Molecular Weight698.79 g/mol
Exact Mass698.24
IUPAC Name2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile
SMILESN#CCc1cc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C46H30N6O2/c47-27-26-32-28-33(16-25-42(32)52(53)54)46-40-23-21-38(50-40)44(30-12-6-2-7-13-30)36-19-17-34(48-36)43(29-10-4-1-5-11-29)35-18-20-37(49-35)45(31-14-8-3-9-15-31)39-22-24-41(46)51-39/h1-25,28,50-51H,26H2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-
InChIKeyBQFNPANVFHZXNH-KQWSROBNSA-N
XLogP11.30
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile
CID 11411676
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
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
CID 136683340
zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide
CID 11714880
5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin
CID 136835247
9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 136722397

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile (CID 11411677) is 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile is N#CCc1cc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile?
The InChIKey is BQFNPANVFHZXNH-KQWSROBNSA-N. The full InChI is InChI=1S/C46H30N6O2/c47-27-26-32-28-33(16-25-42(32)52(53)54)46-40-23-21-38(50-40)44(30-12-6-2-7-13-30)36-19-17-34(48-36)43(29-10-4-1-5-11-29)35-18-20-37(49-35)45(31-14-8-3-9-15-31)39-22-24-41(46)51-39/h1-25,28,50-51H,26H2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-.
What are the key properties of 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile?
2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile has a molecular weight of 698.79 g/mol, XLogP of 11.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile is sourced from PubChem (CID 11411677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).