zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione

C50H42N4O2Zn — CID 10557283

IUPACzinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione
SMILESCC(C)(C)C(=O)/C=C(\C(=O)C(C)(C)C)c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C50H44N4O2.Zn/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40;/h7-30H,1-6H3,(H2,51,52,53,54,55,56);/q;+2/p-2/b44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-;
InChIKeyNZANZXDTKLJYSM-MTHKHLJQSA-L
MW796.30 g/mol
LogP11.53
Rot. Bonds6

About zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione

zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione (PubChem CID 10557283) has the molecular formula C50H42N4O2Zn and a molecular weight of 796.30 g/mol. Its IUPAC name is zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione.

Molecular Properties

Compound Namezinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione
PubChem CID10557283
Molecular FormulaC50H42N4O2Zn
Molecular Weight796.30 g/mol
Exact Mass794.26
IUPAC Namezinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione
SMILESCC(C)(C)C(=O)/C=C(\C(=O)C(C)(C)C)c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C50H44N4O2.Zn/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40;/h7-30H,1-6H3,(H2,51,52,53,54,55,56);/q;+2/p-2/b44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-;
InChIKeyNZANZXDTKLJYSM-MTHKHLJQSA-L
XLogP11.53
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.30
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione?
The IUPAC name of zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione (CID 10557283) is zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione.
What is the SMILES notation for zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione?
The canonical SMILES for zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione is CC(C)(C)C(=O)/C=C(\C(=O)C(C)(C)C)c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione?
The InChIKey is NZANZXDTKLJYSM-MTHKHLJQSA-L. The full InChI is InChI=1S/C50H44N4O2.Zn/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40;/h7-30H,1-6H3,(H2,51,52,53,54,55,56);/q;+2/p-2/b44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-;.
What are the key properties of zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione?
zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione has a molecular weight of 796.30 g/mol, XLogP of 11.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oct-4-ene-3,6-dione is sourced from PubChem (CID 10557283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).