21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)

C40H32N6O2 — CID 162049148

IUPAC21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1
InChIInChI=1S/C20H14N4.2C10H9NO/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7/h1-12,21-22H;2*2-6,12H,1H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyWMKPHJTXSOGYJU-IAULSPAKSA-N
MW628.74 g/mol
LogP9.15
Rot. Bonds

About 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)

21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol) (PubChem CID 162049148) has the molecular formula C40H32N6O2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol).

Molecular Properties

Compound Name21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)
PubChem CID162049148
Molecular FormulaC40H32N6O2
Molecular Weight628.74 g/mol
Exact Mass628.26
IUPAC Name21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1
InChIInChI=1S/C20H14N4.2C10H9NO/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7/h1-12,21-22H;2*2-6,12H,1H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyWMKPHJTXSOGYJU-IAULSPAKSA-N
XLogP9.15
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)?
The IUPAC name of 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol) (CID 162049148) is 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol).
What is the SMILES notation for 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)?
The canonical SMILES for 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol) is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.
What is the InChIKey of 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)?
The InChIKey is WMKPHJTXSOGYJU-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.2C10H9NO/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7/h1-12,21-22H;2*2-6,12H,1H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol)?
21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol) has a molecular weight of 628.74 g/mol, XLogP of 9.15, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;bis(2-methylquinolin-8-ol) is sourced from PubChem (CID 162049148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).