3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium

C27H17N5Re — CID 174723427

IUPAC3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium
SMILESN#CC1=C(c2ccccc2)c2cc3nc(cc4ccc(cc5ccc(cc1n2)[nH]5)[nH]4)C=C3.[Re]
InChIInChI=1S/C27H17N5.Re/c28-16-24-25-14-22-10-8-20(30-22)12-18-6-7-19(29-18)13-21-9-11-23(31-21)15-26(32-25)27(24)17-4-2-1-3-5-17;/h1-15,29-30H;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-15-,25-14-,26-15-;
InChIKeyYAFKSISSNUNQGK-XHTNGZILSA-N
MW597.68 g/mol
LogP5.97
Rot. Bonds1

About 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium

3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium (PubChem CID 174723427) has the molecular formula C27H17N5Re and a molecular weight of 597.68 g/mol. Its IUPAC name is 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium.

Molecular Properties

Compound Name3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium
PubChem CID174723427
Molecular FormulaC27H17N5Re
Molecular Weight597.68 g/mol
Exact Mass598.10
IUPAC Name3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium
SMILESN#CC1=C(c2ccccc2)c2cc3nc(cc4ccc(cc5ccc(cc1n2)[nH]5)[nH]4)C=C3.[Re]
InChIInChI=1S/C27H17N5.Re/c28-16-24-25-14-22-10-8-20(30-22)12-18-6-7-19(29-18)13-21-9-11-23(31-21)15-26(32-25)27(24)17-4-2-1-3-5-17;/h1-15,29-30H;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-15-,25-14-,26-15-;
InChIKeyYAFKSISSNUNQGK-XHTNGZILSA-N
XLogP5.97
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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benzene;21,22-dihydroporphyrin;nickel;hydrate
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12,13-dichloro-21,22-dihydroporphyrin
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21,22-dihydroporphyrin;phenol
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zinc 21,22-dihydroporphyrin
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CID 175757831
CID 175757831
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium?
The IUPAC name of 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium (CID 174723427) is 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium.
What is the SMILES notation for 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium?
The canonical SMILES for 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium is N#CC1=C(c2ccccc2)c2cc3nc(cc4ccc(cc5ccc(cc1n2)[nH]5)[nH]4)C=C3.[Re].
What is the InChIKey of 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium?
The InChIKey is YAFKSISSNUNQGK-XHTNGZILSA-N. The full InChI is InChI=1S/C27H17N5.Re/c28-16-24-25-14-22-10-8-20(30-22)12-18-6-7-19(29-18)13-21-9-11-23(31-21)15-26(32-25)27(24)17-4-2-1-3-5-17;/h1-15,29-30H;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-15-,25-14-,26-15-;.
What are the key properties of 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium?
3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium has a molecular weight of 597.68 g/mol, XLogP of 5.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium is sourced from PubChem (CID 174723427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).