zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol

C30H32N4O2Zn — CID 15972547

IUPACzinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol
SMILESCC1=Cc2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C=C5C)c(C)c4CCCO)c(CCCO)c3C.[Zn+2]
InChIInChI=1S/C30H32N4O2.Zn/c1-17-11-22-14-27-19(3)23(7-5-9-35)29(33-27)16-30-24(8-6-10-36)20(4)28(34-30)15-26-18(2)12-21(32-26)13-25(17)31-22;/h11-16,35-36H,5-10H2,1-4H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;
InChIKeyRRKMDDMMEBGPQF-UQNLBECZSA-N
MW546.00 g/mol
LogP5.16
Rot. Bonds6

About zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol

zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol (PubChem CID 15972547) has the molecular formula C30H32N4O2Zn and a molecular weight of 546.00 g/mol. Its IUPAC name is zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol.

Molecular Properties

Compound Namezinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol
PubChem CID15972547
Molecular FormulaC30H32N4O2Zn
Molecular Weight546.00 g/mol
Exact Mass544.18
IUPAC Namezinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol
SMILESCC1=Cc2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C=C5C)c(C)c4CCCO)c(CCCO)c3C.[Zn+2]
InChIInChI=1S/C30H32N4O2.Zn/c1-17-11-22-14-27-19(3)23(7-5-9-35)29(33-27)16-30-24(8-6-10-36)20(4)28(34-30)15-26-18(2)12-21(32-26)13-25(17)31-22;/h11-16,35-36H,5-10H2,1-4H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;
InChIKeyRRKMDDMMEBGPQF-UQNLBECZSA-N
XLogP5.16
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.00
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol?
The IUPAC name of zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol (CID 15972547) is zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol.
What is the SMILES notation for zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol?
The canonical SMILES for zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol is CC1=Cc2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C=C5C)c(C)c4CCCO)c(CCCO)c3C.[Zn+2].
What is the InChIKey of zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol?
The InChIKey is RRKMDDMMEBGPQF-UQNLBECZSA-N. The full InChI is InChI=1S/C30H32N4O2.Zn/c1-17-11-22-14-27-19(3)23(7-5-9-35)29(33-27)16-30-24(8-6-10-36)20(4)28(34-30)15-26-18(2)12-21(32-26)13-25(17)31-22;/h11-16,35-36H,5-10H2,1-4H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;.
What are the key properties of zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol?
zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol has a molecular weight of 546.00 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-[18-(3-hydroxypropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propan-1-ol is sourced from PubChem (CID 15972547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).