methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate

C29H33BrN4O3 — CID 167678894

IUPACmethyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(Br)c4C)CC3(C)C
InChIInChI=1S/C29H33BrN4O3/c1-14-17-10-22-29(5,6)13-20(33-22)26(36-7)25-15(2)24(30)19(34-25)11-21-28(3,4)12-16(31-21)9-18(32-17)23(14)27(35)37-8/h9-11,32,34H,12-13H2,1-8H3/b16-9-,17-10-,18-9-,19-11-,21-11-,22-10-,26-20+,26-25+
InChIKeyXLYTZUOPUXFGLV-FPGUBLMVSA-N
MW565.51 g/mol
LogP6.53
Rot. Bonds2

About methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate

methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 167678894) has the molecular formula C29H33BrN4O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
PubChem CID167678894
Molecular FormulaC29H33BrN4O3
Molecular Weight565.51 g/mol
Exact Mass564.17
IUPAC Namemethyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(Br)c4C)CC3(C)C
InChIInChI=1S/C29H33BrN4O3/c1-14-17-10-22-29(5,6)13-20(33-22)26(36-7)25-15(2)24(30)19(34-25)11-21-28(3,4)12-16(31-21)9-18(32-17)23(14)27(35)37-8/h9-11,32,34H,12-13H2,1-8H3/b16-9-,17-10-,18-9-,19-11-,21-11-,22-10-,26-20+,26-25+
InChIKeyXLYTZUOPUXFGLV-FPGUBLMVSA-N
XLogP6.53
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate (CID 167678894) is methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate is COC(=O)c1c(C)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(Br)c4C)CC3(C)C.
What is the InChIKey of methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is XLYTZUOPUXFGLV-FPGUBLMVSA-N. The full InChI is InChI=1S/C29H33BrN4O3/c1-14-17-10-22-29(5,6)13-20(33-22)26(36-7)25-15(2)24(30)19(34-25)11-21-28(3,4)12-16(31-21)9-18(32-17)23(14)27(35)37-8/h9-11,32,34H,12-13H2,1-8H3/b16-9-,17-10-,18-9-,19-11-,21-11-,22-10-,26-20+,26-25+.
What are the key properties of methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 565.51 g/mol, XLogP of 6.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 167678894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).