2-nitro-3,5,7,8-tetraphenylporphyrin

C44H27N5O2 — CID 174442972

IUPAC2-nitro-3,5,7,8-tetraphenylporphyrin
SMILESO=[N+]([O-])C1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H27N5O2/c50-49(51)44-37-27-35-24-22-33(46-35)25-32-21-23-34(45-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)42(47-36)40(30-17-9-3-10-18-30)43(48-37)41(44)31-19-11-4-12-20-31/h1-27H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,42-40-,43-40-
InChIKeyXNWABOUYYSCXKW-QTUHVXTLSA-N
MW657.73 g/mol
LogP9.29
Rot. Bonds5

About 2-nitro-3,5,7,8-tetraphenylporphyrin

2-nitro-3,5,7,8-tetraphenylporphyrin (PubChem CID 174442972) has the molecular formula C44H27N5O2 and a molecular weight of 657.73 g/mol. Its IUPAC name is 2-nitro-3,5,7,8-tetraphenylporphyrin.

Molecular Properties

Compound Name2-nitro-3,5,7,8-tetraphenylporphyrin
PubChem CID174442972
Molecular FormulaC44H27N5O2
Molecular Weight657.73 g/mol
Exact Mass657.22
IUPAC Name2-nitro-3,5,7,8-tetraphenylporphyrin
SMILESO=[N+]([O-])C1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H27N5O2/c50-49(51)44-37-27-35-24-22-33(46-35)25-32-21-23-34(45-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)42(47-36)40(30-17-9-3-10-18-30)43(48-37)41(44)31-19-11-4-12-20-31/h1-27H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,42-40-,43-40-
InChIKeyXNWABOUYYSCXKW-QTUHVXTLSA-N
XLogP9.29
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-3,5,7,8-tetraphenylporphyrin?
The IUPAC name of 2-nitro-3,5,7,8-tetraphenylporphyrin (CID 174442972) is 2-nitro-3,5,7,8-tetraphenylporphyrin.
What is the SMILES notation for 2-nitro-3,5,7,8-tetraphenylporphyrin?
The canonical SMILES for 2-nitro-3,5,7,8-tetraphenylporphyrin is O=[N+]([O-])C1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 2-nitro-3,5,7,8-tetraphenylporphyrin?
The InChIKey is XNWABOUYYSCXKW-QTUHVXTLSA-N. The full InChI is InChI=1S/C44H27N5O2/c50-49(51)44-37-27-35-24-22-33(46-35)25-32-21-23-34(45-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)42(47-36)40(30-17-9-3-10-18-30)43(48-37)41(44)31-19-11-4-12-20-31/h1-27H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,42-40-,43-40-.
What are the key properties of 2-nitro-3,5,7,8-tetraphenylporphyrin?
2-nitro-3,5,7,8-tetraphenylporphyrin has a molecular weight of 657.73 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3,5,7,8-tetraphenylporphyrin is sourced from PubChem (CID 174442972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).