7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin

C68H45N5O2 — CID 132547396

IUPAC7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])C1=Cc2nc1c(-c1ccccc1)c1[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C68H45N5O2/c74-73(75)55-43-54-58(46-29-13-3-14-30-46)67-60(48-33-17-5-18-34-48)59(47-31-15-4-16-32-47)65(71-67)56(44-25-9-1-10-26-44)52-41-42-53(69-52)57(45-27-11-2-12-28-45)66-61(49-35-19-6-20-36-49)62(50-37-21-7-22-38-50)68(72-66)63(64(55)70-54)51-39-23-8-24-40-51/h1-43,71-72H/b56-52-,57-53-,58-54-,64-63-,65-56-,66-57-,67-58-,68-63-
InChIKeyPWMZAQVPQIHKHW-NPYKWNHKSA-N
MW964.14 g/mol
LogP17.60
Rot. Bonds9

About 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin

7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin (PubChem CID 132547396) has the molecular formula C68H45N5O2 and a molecular weight of 964.14 g/mol. Its IUPAC name is 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
PubChem CID132547396
Molecular FormulaC68H45N5O2
Molecular Weight964.14 g/mol
Exact Mass963.36
IUPAC Name7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])C1=Cc2nc1c(-c1ccccc1)c1[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C68H45N5O2/c74-73(75)55-43-54-58(46-29-13-3-14-30-46)67-60(48-33-17-5-18-34-48)59(47-31-15-4-16-32-47)65(71-67)56(44-25-9-1-10-26-44)52-41-42-53(69-52)57(45-27-11-2-12-28-45)66-61(49-35-19-6-20-36-49)62(50-37-21-7-22-38-50)68(72-66)63(64(55)70-54)51-39-23-8-24-40-51/h1-43,71-72H/b56-52-,57-53-,58-54-,64-63-,65-56-,66-57-,67-58-,68-63-
InChIKeyPWMZAQVPQIHKHW-NPYKWNHKSA-N
XLogP17.60
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.14
LogP ≤ 517.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136764923
5,10,15,20-tetrakis(4-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135524200
5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135480454
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
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CID 136710959
2,3,12,13-tetraphenyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 101014025
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
7-bromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 135414314
2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
The IUPAC name of 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin (CID 132547396) is 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
The canonical SMILES for 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin is O=[N+]([O-])C1=Cc2nc1c(-c1ccccc1)c1[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
The InChIKey is PWMZAQVPQIHKHW-NPYKWNHKSA-N. The full InChI is InChI=1S/C68H45N5O2/c74-73(75)55-43-54-58(46-29-13-3-14-30-46)67-60(48-33-17-5-18-34-48)59(47-31-15-4-16-32-47)65(71-67)56(44-25-9-1-10-26-44)52-41-42-53(69-52)57(45-27-11-2-12-28-45)66-61(49-35-19-6-20-36-49)62(50-37-21-7-22-38-50)68(72-66)63(64(55)70-54)51-39-23-8-24-40-51/h1-43,71-72H/b56-52-,57-53-,58-54-,64-63-,65-56-,66-57-,67-58-,68-63-.
What are the key properties of 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin has a molecular weight of 964.14 g/mol, XLogP of 17.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 132547396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).