chloroform;21,22-dihydroporphyrin;gold

C21H15AuCl3N4 — CID 175091649

IUPACchloroform;21,22-dihydroporphyrin;gold
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.ClC(Cl)Cl.[Au]
InChIInChI=1S/C20H14N4.CHCl3.Au/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(3)4;/h1-12,21-22H;1H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyWJJZYVKAVDKFDR-IAULSPAKSA-N
MW626.71 g/mol
LogP6.64
Rot. Bonds

About chloroform;21,22-dihydroporphyrin;gold

chloroform;21,22-dihydroporphyrin;gold (PubChem CID 175091649) has the molecular formula C21H15AuCl3N4 and a molecular weight of 626.71 g/mol. Its IUPAC name is chloroform;21,22-dihydroporphyrin;gold.

Molecular Properties

Compound Namechloroform;21,22-dihydroporphyrin;gold
PubChem CID175091649
Molecular FormulaC21H15AuCl3N4
Molecular Weight626.71 g/mol
Exact Mass625.00
IUPAC Namechloroform;21,22-dihydroporphyrin;gold
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.ClC(Cl)Cl.[Au]
InChIInChI=1S/C20H14N4.CHCl3.Au/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(3)4;/h1-12,21-22H;1H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyWJJZYVKAVDKFDR-IAULSPAKSA-N
XLogP6.64
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Porphyrin
CID 66868
5,15-Diphenyl-21H,23H-porphine
CID 10895852
5,15-Diphenyl-2,3,22,24-tetrahydroporphyrin
CID 11719635
Phlorin
CID 20055371
Tetrapentylporphyrin
CID 382954
Chlorin
CID 65106
Etioporphyrin I
CID 79013
2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine
CID 102311
Porphyrinogen
CID 9548659
Tolyporphin P
CID 141334060
5-Phenyl-21,22-dihydroporphyrin
CID 137628940
Porphycene
CID 127650

Frequently Asked Questions

What is the IUPAC name of chloroform;21,22-dihydroporphyrin;gold?
The IUPAC name of chloroform;21,22-dihydroporphyrin;gold (CID 175091649) is chloroform;21,22-dihydroporphyrin;gold.
What is the SMILES notation for chloroform;21,22-dihydroporphyrin;gold?
The canonical SMILES for chloroform;21,22-dihydroporphyrin;gold is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.ClC(Cl)Cl.[Au].
What is the InChIKey of chloroform;21,22-dihydroporphyrin;gold?
The InChIKey is WJJZYVKAVDKFDR-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.CHCl3.Au/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(3)4;/h1-12,21-22H;1H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of chloroform;21,22-dihydroporphyrin;gold?
chloroform;21,22-dihydroporphyrin;gold has a molecular weight of 626.71 g/mol, XLogP of 6.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;21,22-dihydroporphyrin;gold is sourced from PubChem (CID 175091649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).