4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid

C41H46N4O2 — CID 101041340

IUPAC4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
SMILESCCCc1c(C)c2cc3[nH]c(cc4nc(c(-c5ccc(C(=O)O)cc5)c5nc(cc1[nH]2)C(CC)=C5C)C(C)=C4CC)c(CCC)c3C
InChIInChI=1S/C41H46N4O2/c1-9-13-30-22(5)32-19-33-23(6)31(14-10-2)37(43-33)21-35-29(12-4)25(8)40(45-35)38(26-15-17-27(18-16-26)41(46)47)39-24(7)28(11-3)34(44-39)20-36(30)42-32/h15-21,42-43H,9-14H2,1-8H3,(H,46,47)/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,39-38-,40-38-
InChIKeyXQOAWGOZDUBPJM-LCVRAQKASA-N
MW626.85 g/mol
LogP10.88
Rot. Bonds8

About 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid

4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid (PubChem CID 101041340) has the molecular formula C41H46N4O2 and a molecular weight of 626.85 g/mol. Its IUPAC name is 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
PubChem CID101041340
Molecular FormulaC41H46N4O2
Molecular Weight626.85 g/mol
Exact Mass626.36
IUPAC Name4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
SMILESCCCc1c(C)c2cc3[nH]c(cc4nc(c(-c5ccc(C(=O)O)cc5)c5nc(cc1[nH]2)C(CC)=C5C)C(C)=C4CC)c(CCC)c3C
InChIInChI=1S/C41H46N4O2/c1-9-13-30-22(5)32-19-33-23(6)31(14-10-2)37(43-33)21-35-29(12-4)25(8)40(45-35)38(26-15-17-27(18-16-26)41(46)47)39-24(7)28(11-3)34(44-39)20-36(30)42-32/h15-21,42-43H,9-14H2,1-8H3,(H,46,47)/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,39-38-,40-38-
InChIKeyXQOAWGOZDUBPJM-LCVRAQKASA-N
XLogP10.88
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid with MolForge

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Related Compounds

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10508854
methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 101270557
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10700129
3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 101477515
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
CID 10652224
4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
CID 23404528

Frequently Asked Questions

What is the IUPAC name of 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid?
The IUPAC name of 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid (CID 101041340) is 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid.
What is the SMILES notation for 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid?
The canonical SMILES for 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid is CCCc1c(C)c2cc3[nH]c(cc4nc(c(-c5ccc(C(=O)O)cc5)c5nc(cc1[nH]2)C(CC)=C5C)C(C)=C4CC)c(CCC)c3C.
What is the InChIKey of 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid?
The InChIKey is XQOAWGOZDUBPJM-LCVRAQKASA-N. The full InChI is InChI=1S/C41H46N4O2/c1-9-13-30-22(5)32-19-33-23(6)31(14-10-2)37(43-33)21-35-29(12-4)25(8)40(45-35)38(26-15-17-27(18-16-26)41(46)47)39-24(7)28(11-3)34(44-39)20-36(30)42-32/h15-21,42-43H,9-14H2,1-8H3,(H,46,47)/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,39-38-,40-38-.
What are the key properties of 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid?
4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid has a molecular weight of 626.85 g/mol, XLogP of 10.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid is sourced from PubChem (CID 101041340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).