cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin

C84H46CoN4 — CID 174954951

IUPACcobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1ccc([nH]1)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccc([nH]3)c2-c2ccc3ccc4cccc5ccc2c3c45)C=C1.[Co]
InChIInChI=1S/C84H46N4.Co/c1-5-45-13-17-53-25-33-61(57-29-21-49(9-1)73(45)77(53)57)81-65-37-39-67(85-65)82(62-34-26-54-18-14-46-6-2-10-50-22-30-58(62)78(54)74(46)50)69-41-43-71(87-69)84(64-36-28-56-20-16-48-8-4-12-52-24-32-60(64)80(56)76(48)52)72-44-42-70(88-72)83(68-40-38-66(81)86-68)63-35-27-55-19-15-47-7-3-11-51-23-31-59(63)79(55)75(47)51;/h1-44,85,88H;/b81-65-,81-66-,82-67-,82-69-,83-68-,83-70-,84-71-,84-72-;
InChIKeyQJKJSKVOMPXGBH-UVQIGBIUSA-N
MW1170.25 g/mol
LogP22.91
Rot. Bonds4

About cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin

cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin (PubChem CID 174954951) has the molecular formula C84H46CoN4 and a molecular weight of 1170.25 g/mol. Its IUPAC name is cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Namecobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
PubChem CID174954951
Molecular FormulaC84H46CoN4
Molecular Weight1170.25 g/mol
Exact Mass1169.31
IUPAC Namecobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1ccc([nH]1)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccc([nH]3)c2-c2ccc3ccc4cccc5ccc2c3c45)C=C1.[Co]
InChIInChI=1S/C84H46N4.Co/c1-5-45-13-17-53-25-33-61(57-29-21-49(9-1)73(45)77(53)57)81-65-37-39-67(85-65)82(62-34-26-54-18-14-46-6-2-10-50-22-30-58(62)78(54)74(46)50)69-41-43-71(87-69)84(64-36-28-56-20-16-48-8-4-12-52-24-32-60(64)80(56)76(48)52)72-44-42-70(88-72)83(68-40-38-66(81)86-68)63-35-27-55-19-15-47-7-3-11-51-23-31-59(63)79(55)75(47)51;/h1-44,85,88H;/b81-65-,81-66-,82-67-,82-69-,83-68-,83-70-,84-71-,84-72-;
InChIKeyQJKJSKVOMPXGBH-UVQIGBIUSA-N
XLogP22.91
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.25
LogP ≤ 522.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin
CID 136785348
5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135936226
4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin
CID 173100642
5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin
CID 46918350
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt
CID 159060149
manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
CID 175074369
CID 162310326
CID 162310326
[8-[15-[8-(hydroxymethyl)naphthalen-1-yl]-10,20-bis(4-methylphenyl)-21,24-dihydroporphyrin-5-yl]naphthalen-1-yl]methanol
CID 10974819
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzene-1,3-diamine
CID 176998905

Frequently Asked Questions

What is the IUPAC name of cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The IUPAC name of cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin (CID 174954951) is cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The canonical SMILES for cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1ccc([nH]1)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccc([nH]3)c2-c2ccc3ccc4cccc5ccc2c3c45)C=C1.[Co].
What is the InChIKey of cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The InChIKey is QJKJSKVOMPXGBH-UVQIGBIUSA-N. The full InChI is InChI=1S/C84H46N4.Co/c1-5-45-13-17-53-25-33-61(57-29-21-49(9-1)73(45)77(53)57)81-65-37-39-67(85-65)82(62-34-26-54-18-14-46-6-2-10-50-22-30-58(62)78(54)74(46)50)69-41-43-71(87-69)84(64-36-28-56-20-16-48-8-4-12-52-24-32-60(64)80(56)76(48)52)72-44-42-70(88-72)83(68-40-38-66(81)86-68)63-35-27-55-19-15-47-7-3-11-51-23-31-59(63)79(55)75(47)51;/h1-44,85,88H;/b81-65-,81-66-,82-67-,82-69-,83-68-,83-70-,84-71-,84-72-;.
What are the key properties of cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin has a molecular weight of 1170.25 g/mol, XLogP of 22.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 174954951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).