5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin

C36H39N5O2 — CID 15471421

IUPAC5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2C#Cc2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C36H39N5O2/c1-33(2)25-15-16-26(37-25)34(3,4)28-19-20-30(39-28)36(7,8)32-23(12-9-22-10-13-24(14-11-22)41(42)43)21-31(40-32)35(5,6)29-18-17-27(33)38-29/h10-11,13-21,37-40H,1-8H3
InChIKeyLMZWCUNELGMEAA-UHFFFAOYSA-N
MW573.74 g/mol
LogP7.92
Rot. Bonds1

About 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin

5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 15471421) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin
PubChem CID15471421
Molecular FormulaC36H39N5O2
Molecular Weight573.74 g/mol
Exact Mass573.31
IUPAC Name5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2C#Cc2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C36H39N5O2/c1-33(2)25-15-16-26(37-25)34(3,4)28-19-20-30(39-28)36(7,8)32-23(12-9-22-10-13-24(14-11-22)41(42)43)21-31(40-32)35(5,6)29-18-17-27(33)38-29/h10-11,13-21,37-40H,1-8H3
InChIKeyLMZWCUNELGMEAA-UHFFFAOYSA-N
XLogP7.92
TPSA106.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin
CID 15471420
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200

Frequently Asked Questions

What is the IUPAC name of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin (CID 15471421) is 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2C#Cc2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
The InChIKey is LMZWCUNELGMEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O2/c1-33(2)25-15-16-26(37-25)34(3,4)28-19-20-30(39-28)36(7,8)32-23(12-9-22-10-13-24(14-11-22)41(42)43)21-31(40-32)35(5,6)29-18-17-27(33)38-29/h10-11,13-21,37-40H,1-8H3.
What are the key properties of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 573.74 g/mol, XLogP of 7.92, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-nitrophenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 15471421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).