cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

C44H22Br8CoN4 — CID 175010116

IUPACcobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(-c1ccccc1)c1[nH]c(c(Br)c1Br)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(Br)c3Br)c2-c2ccccc2)C(Br)=C1Br.[Co]
InChIInChI=1S/C44H22Br8N4.Co/c45-29-31(47)39-26(22-15-7-2-8-16-22)41-33(49)35(51)43(55-41)28(24-19-11-4-12-20-24)44-36(52)34(50)42(56-44)27(23-17-9-3-10-18-23)40-32(48)30(46)38(54-40)25(37(29)53-39)21-13-5-1-6-14-21;/h1-20,53,56H;/b37-25-,38-25-,39-26-,40-27-,41-26-,42-27-,43-28-,44-28-;
InChIKeyMGEBKJNXOOMHGX-OEHKZIGDSA-N
MW1304.85 g/mol
LogP17.26
Rot. Bonds4

About cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 175010116) has the molecular formula C44H22Br8CoN4 and a molecular weight of 1304.85 g/mol. Its IUPAC name is cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Namecobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
PubChem CID175010116
Molecular FormulaC44H22Br8CoN4
Molecular Weight1304.85 g/mol
Exact Mass1296.46
IUPAC Namecobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(-c1ccccc1)c1[nH]c(c(Br)c1Br)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(Br)c3Br)c2-c2ccccc2)C(Br)=C1Br.[Co]
InChIInChI=1S/C44H22Br8N4.Co/c45-29-31(47)39-26(22-15-7-2-8-16-22)41-33(49)35(51)43(55-41)28(24-19-11-4-12-20-24)44-36(52)34(50)42(56-44)27(23-17-9-3-10-18-23)40-32(48)30(46)38(54-40)25(37(29)53-39)21-13-5-1-6-14-21;/h1-20,53,56H;/b37-25-,38-25-,39-26-,40-27-,41-26-,42-27-,43-28-,44-28-;
InChIKeyMGEBKJNXOOMHGX-OEHKZIGDSA-N
XLogP17.26
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.85
LogP ≤ 517.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (CID 175010116) is cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is BrC1=C(Br)c2nc1c(-c1ccccc1)c1[nH]c(c(Br)c1Br)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(Br)c3Br)c2-c2ccccc2)C(Br)=C1Br.[Co].
What is the InChIKey of cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is MGEBKJNXOOMHGX-OEHKZIGDSA-N. The full InChI is InChI=1S/C44H22Br8N4.Co/c45-29-31(47)39-26(22-15-7-2-8-16-22)41-33(49)35(51)43(55-41)28(24-19-11-4-12-20-24)44-36(52)34(50)42(56-44)27(23-17-9-3-10-18-23)40-32(48)30(46)38(54-40)25(37(29)53-39)21-13-5-1-6-14-21;/h1-20,53,56H;/b37-25-,38-25-,39-26-,40-27-,41-26-,42-27-,43-28-,44-28-;.
What are the key properties of cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 1304.85 g/mol, XLogP of 17.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 175010116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).