(4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin

C44H28N8O8 — CID 136913041

IUPAC(4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin
SMILESO=[N+]([O-])c1ccccc1/C1=C2\C=CC(N2)C(c2ccccc2[N+](=O)[O-])C2=N/C(=C(/c3ccccc3[N+](=O)[O-])c3ccc([nH]3)/C(c3ccccc3[N+](=O)[O-])=C3/C=CC1=N3)C=C2
InChIInChI=1S/C44H28N8O8/c53-49(54)37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50(55)56)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52(59)60)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51(57)58/h1-24,29,41,45,48H/b42-31-,43-32-,44-35-
InChIKeyKQUGUTMKHQASEX-NMHUFPADSA-N
MW796.76 g/mol
LogP8.92
Rot. Bonds8

About (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin

(4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin (PubChem CID 136913041) has the molecular formula C44H28N8O8 and a molecular weight of 796.76 g/mol. Its IUPAC name is (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin.

Molecular Properties

Compound Name(4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin
PubChem CID136913041
Molecular FormulaC44H28N8O8
Molecular Weight796.76 g/mol
Exact Mass796.20
IUPAC Name(4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin
SMILESO=[N+]([O-])c1ccccc1/C1=C2\C=CC(N2)C(c2ccccc2[N+](=O)[O-])C2=N/C(=C(/c3ccccc3[N+](=O)[O-])c3ccc([nH]3)/C(c3ccccc3[N+](=O)[O-])=C3/C=CC1=N3)C=C2
InChIInChI=1S/C44H28N8O8/c53-49(54)37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50(55)56)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52(59)60)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51(57)58/h1-24,29,41,45,48H/b42-31-,43-32-,44-35-
InChIKeyKQUGUTMKHQASEX-NMHUFPADSA-N
XLogP8.92
TPSA225.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.76
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

(4Z,9Z,15Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-1,20,21,23-tetrahydroporphyrin
CID 139253411
S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate
CID 166686417
2,3,5,6-tetramethyl-4-(2-nitrophenyl)-3,4-dihydropyridine
CID 56631080
(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011989
5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin
CID 136835247
2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110539798
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
copper;2-nitro-5,10,15,20-tetraphenylporphyrin
CID 174636839
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320
2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione
CID 98120956

Frequently Asked Questions

What is the IUPAC name of (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin?
The IUPAC name of (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin (CID 136913041) is (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin.
What is the SMILES notation for (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin?
The canonical SMILES for (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin is O=[N+]([O-])c1ccccc1/C1=C2\C=CC(N2)C(c2ccccc2[N+](=O)[O-])C2=N/C(=C(/c3ccccc3[N+](=O)[O-])c3ccc([nH]3)/C(c3ccccc3[N+](=O)[O-])=C3/C=CC1=N3)C=C2.
What is the InChIKey of (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin?
The InChIKey is KQUGUTMKHQASEX-NMHUFPADSA-N. The full InChI is InChI=1S/C44H28N8O8/c53-49(54)37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50(55)56)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52(59)60)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51(57)58/h1-24,29,41,45,48H/b42-31-,43-32-,44-35-.
What are the key properties of (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin?
(4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin has a molecular weight of 796.76 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,9Z,15Z)-5,10,15,20-tetrakis(2-nitrophenyl)-1,20,21,23-tetrahydroporphyrin is sourced from PubChem (CID 136913041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).