chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin

C36H46CrN4 — CID 158233233

IUPACchromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
SMILESCCCCc1c2nc(c(CCCC)c3ccc([nH]3)c(CCCC)c3ccc([nH]3)c(CCCC)c3nc1C=C3)C=C2.[Cr]
InChIInChI=1S/C36H46N4.Cr/c1-5-9-13-25-29-17-19-31(37-29)26(14-10-6-2)33-21-23-35(39-33)28(16-12-8-4)36-24-22-34(40-36)27(15-11-7-3)32-20-18-30(25)38-32;/h17-24,37-38H,5-16H2,1-4H3;/b29-25-,30-25-,31-26-,32-27-,33-26-,34-27-,35-28-,36-28-;
InChIKeyNNHFSECTHCEWJX-NZXKTWFISA-N
MW586.79 g/mol
LogP10.02
Rot. Bonds12

About chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin

chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin (PubChem CID 158233233) has the molecular formula C36H46CrN4 and a molecular weight of 586.79 g/mol. Its IUPAC name is chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Namechromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
PubChem CID158233233
Molecular FormulaC36H46CrN4
Molecular Weight586.79 g/mol
Exact Mass586.31
IUPAC Namechromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
SMILESCCCCc1c2nc(c(CCCC)c3ccc([nH]3)c(CCCC)c3ccc([nH]3)c(CCCC)c3nc1C=C3)C=C2.[Cr]
InChIInChI=1S/C36H46N4.Cr/c1-5-9-13-25-29-17-19-31(37-29)26(14-10-6-2)33-21-23-35(39-33)28(16-12-8-4)36-24-22-34(40-36)27(15-11-7-3)32-20-18-30(25)38-32;/h17-24,37-38H,5-16H2,1-4H3;/b29-25-,30-25-,31-26-,32-27-,33-26-,34-27-,35-28-,36-28-;
InChIKeyNNHFSECTHCEWJX-NZXKTWFISA-N
XLogP10.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.79
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197
(10,20-dibutyl-23,24-dihydroporphyrin-5-yl)methyl-trimethylsilane
CID 71518795
2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
CID 162097360
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid
CID 59844021
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
trimethyl-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]silane
CID 11181806
5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin
CID 101073151
5,10,15,20-tetraethyl-21,22-dihydroporphyrin;vanadium
CID 159214384
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654

Frequently Asked Questions

What is the IUPAC name of chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin?
The IUPAC name of chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin (CID 158233233) is chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin.
What is the SMILES notation for chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin?
The canonical SMILES for chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin is CCCCc1c2nc(c(CCCC)c3ccc([nH]3)c(CCCC)c3ccc([nH]3)c(CCCC)c3nc1C=C3)C=C2.[Cr].
What is the InChIKey of chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin?
The InChIKey is NNHFSECTHCEWJX-NZXKTWFISA-N. The full InChI is InChI=1S/C36H46N4.Cr/c1-5-9-13-25-29-17-19-31(37-29)26(14-10-6-2)33-21-23-35(39-33)28(16-12-8-4)36-24-22-34(40-36)27(15-11-7-3)32-20-18-30(25)38-32;/h17-24,37-38H,5-16H2,1-4H3;/b29-25-,30-25-,31-26-,32-27-,33-26-,34-27-,35-28-,36-28-;.
What are the key properties of chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin?
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin has a molecular weight of 586.79 g/mol, XLogP of 10.02, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin is sourced from PubChem (CID 158233233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).