zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide

C76H60N12O4Zn — CID 25160911

IUPACzinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide
SMILESC[C@H](C(=O)[N-][n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3[N-]C(=O)[C@H](C)c3ccccc3)c3ccc([n-]3)c(-c3cccc[n+]3[N-]C(=O)[C@H](C)c3ccccc3)c3nc(c(-c4ccc[n+]([N-]C(=O)[C@H](C)c5ccccc5)c4)c4ccc1[n-]4)C=C3)C=C2)c1ccccc1.[Zn+2]
InChIInChI=1S/C76H60N12O4.Zn/c1-49(53-24-9-5-10-25-53)73(89)81-85-44-23-32-57(48-85)69-58-36-38-60(77-58)70(66-33-17-20-45-86(66)82-74(90)50(2)54-26-11-6-12-27-54)62-40-42-64(79-62)72(68-35-19-22-47-88(68)84-76(92)52(4)56-30-15-8-16-31-56)65-43-41-63(80-65)71(61-39-37-59(69)78-61)67-34-18-21-46-87(67)83-75(91)51(3)55-28-13-7-14-29-55;/h5-52H,1-4H3;/q-2;+2/b69-58-,69-59-,70-60+,70-62+,71-61+,71-63+,72-64+,72-65+;/t49-,50-,51+,52-;/m1./s1
InChIKeyDPXGVJWSSXICKA-LDAJBTKMSA-N
MW1270.79 g/mol
LogP13.60
Rot. Bonds16

About zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide

zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide (PubChem CID 25160911) has the molecular formula C76H60N12O4Zn and a molecular weight of 1270.79 g/mol. Its IUPAC name is zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide.

Molecular Properties

Compound Namezinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide
PubChem CID25160911
Molecular FormulaC76H60N12O4Zn
Molecular Weight1270.79 g/mol
Exact Mass1268.42
IUPAC Namezinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide
SMILESC[C@H](C(=O)[N-][n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3[N-]C(=O)[C@H](C)c3ccccc3)c3ccc([n-]3)c(-c3cccc[n+]3[N-]C(=O)[C@H](C)c3ccccc3)c3nc(c(-c4ccc[n+]([N-]C(=O)[C@H](C)c5ccccc5)c4)c4ccc1[n-]4)C=C3)C=C2)c1ccccc1.[Zn+2]
InChIInChI=1S/C76H60N12O4.Zn/c1-49(53-24-9-5-10-25-53)73(89)81-85-44-23-32-57(48-85)69-58-36-38-60(77-58)70(66-33-17-20-45-86(66)82-74(90)50(2)54-26-11-6-12-27-54)62-40-42-64(79-62)72(68-35-19-22-47-88(68)84-76(92)52(4)56-30-15-8-16-31-56)65-43-41-63(80-65)71(61-39-37-59(69)78-61)67-34-18-21-46-87(67)83-75(91)51(3)55-28-13-7-14-29-55;/h5-52H,1-4H3;/q-2;+2/b69-58-,69-59-,70-60+,70-62+,71-61+,71-63+,72-64+,72-65+;/t49-,50-,51+,52-;/m1./s1
InChIKeyDPXGVJWSSXICKA-LDAJBTKMSA-N
XLogP13.60
TPSA194.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.79
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide?
The IUPAC name of zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide (CID 25160911) is zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide.
What is the SMILES notation for zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide?
The canonical SMILES for zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide is C[C@H](C(=O)[N-][n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3[N-]C(=O)[C@H](C)c3ccccc3)c3ccc([n-]3)c(-c3cccc[n+]3[N-]C(=O)[C@H](C)c3ccccc3)c3nc(c(-c4ccc[n+]([N-]C(=O)[C@H](C)c5ccccc5)c4)c4ccc1[n-]4)C=C3)C=C2)c1ccccc1.[Zn+2].
What is the InChIKey of zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide?
The InChIKey is DPXGVJWSSXICKA-LDAJBTKMSA-N. The full InChI is InChI=1S/C76H60N12O4.Zn/c1-49(53-24-9-5-10-25-53)73(89)81-85-44-23-32-57(48-85)69-58-36-38-60(77-58)70(66-33-17-20-45-86(66)82-74(90)50(2)54-26-11-6-12-27-54)62-40-42-64(79-62)72(68-35-19-22-47-88(68)84-76(92)52(4)56-30-15-8-16-31-56)65-43-41-63(80-65)71(61-39-37-59(69)78-61)67-34-18-21-46-87(67)83-75(91)51(3)55-28-13-7-14-29-55;/h5-52H,1-4H3;/q-2;+2/b69-58-,69-59-,70-60+,70-62+,71-61+,71-63+,72-64+,72-65+;/t49-,50-,51+,52-;/m1./s1.
What are the key properties of zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide?
zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide has a molecular weight of 1270.79 g/mol, XLogP of 13.60, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc [2-[10,15-bis[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-2-yl]-20-[1-[(2R)-2-phenylpropanoyl]azanidylpyridin-1-ium-3-yl]porphyrin-21,23-diid-5-yl]pyridin-1-ium-1-yl]-[(2S)-2-phenylpropanoyl]azanide is sourced from PubChem (CID 25160911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).