5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid

C38H38Br3N5O7 — CID 59516766

IUPAC5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2[nH]c1c(Br)c1[nH]c(c(Br)c3nc(c(CC(=O)NC(CC)C(=O)O)c4nc(c2Br)C(C)=C4CCC(=O)O)C(C(=O)O)=C3C)c(CC)c1C
InChIInChI=1S/C38H38Br3N5O7/c1-8-18-14(4)29-26(39)31-16(6)20(11-12-24(48)49)33(43-31)21(13-23(47)42-22(10-3)37(50)51)34-25(38(52)53)17(7)32(44-34)28(41)36-19(9-2)15(5)30(46-36)27(40)35(18)45-29/h8,22,45-46H,1,9-13H2,2-7H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)/b29-26+,30-27+,31-26+,32-28+,33-21-,34-21-,35-27+,36-28+
InChIKeyVVJHSEKQNVEHSB-LXZKXPMWSA-N
MW916.46 g/mol
LogP8.76
Rot. Bonds11

About 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid

5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid (PubChem CID 59516766) has the molecular formula C38H38Br3N5O7 and a molecular weight of 916.46 g/mol. Its IUPAC name is 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid
PubChem CID59516766
Molecular FormulaC38H38Br3N5O7
Molecular Weight916.46 g/mol
Exact Mass913.03
IUPAC Name5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2[nH]c1c(Br)c1[nH]c(c(Br)c3nc(c(CC(=O)NC(CC)C(=O)O)c4nc(c2Br)C(C)=C4CCC(=O)O)C(C(=O)O)=C3C)c(CC)c1C
InChIInChI=1S/C38H38Br3N5O7/c1-8-18-14(4)29-26(39)31-16(6)20(11-12-24(48)49)33(43-31)21(13-23(47)42-22(10-3)37(50)51)34-25(38(52)53)17(7)32(44-34)28(41)36-19(9-2)15(5)30(46-36)27(40)35(18)45-29/h8,22,45-46H,1,9-13H2,2-7H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)/b29-26+,30-27+,31-26+,32-28+,33-21-,34-21-,35-27+,36-28+
InChIKeyVVJHSEKQNVEHSB-LXZKXPMWSA-N
XLogP8.76
TPSA198.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.46
LogP ≤ 58.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
The IUPAC name of 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid (CID 59516766) is 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid.
What is the SMILES notation for 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
The canonical SMILES for 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid is C=Cc1c(C)c2[nH]c1c(Br)c1[nH]c(c(Br)c3nc(c(CC(=O)NC(CC)C(=O)O)c4nc(c2Br)C(C)=C4CCC(=O)O)C(C(=O)O)=C3C)c(CC)c1C.
What is the InChIKey of 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
The InChIKey is VVJHSEKQNVEHSB-LXZKXPMWSA-N. The full InChI is InChI=1S/C38H38Br3N5O7/c1-8-18-14(4)29-26(39)31-16(6)20(11-12-24(48)49)33(43-31)21(13-23(47)42-22(10-3)37(50)51)34-25(38(52)53)17(7)32(44-34)28(41)36-19(9-2)15(5)30(46-36)27(40)35(18)45-29/h8,22,45-46H,1,9-13H2,2-7H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)/b29-26+,30-27+,31-26+,32-28+,33-21-,34-21-,35-27+,36-28+.
What are the key properties of 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid has a molecular weight of 916.46 g/mol, XLogP of 8.76, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 59516766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).