methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C52H30Br8N4O8 — CID 136805637

IUPACmethyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4[nH]c(c(Br)c4Br)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5[nH]c2c(Br)c5Br)C(Br)=C4Br)C(Br)=C3Br)cc1
InChIInChI=1S/C52H30Br8N4O8/c1-69-49(65)25-13-5-21(6-14-25)29-41-33(53)35(55)43(61-41)30(22-7-15-26(16-8-22)50(66)70-2)45-37(57)39(59)47(63-45)32(24-11-19-28(20-12-24)52(68)72-4)48-40(60)38(58)46(64-48)31(44-36(56)34(54)42(29)62-44)23-9-17-27(18-10-23)51(67)71-3/h5-20,61,64H,1-4H3/b41-29-,42-29-,43-30-,44-31-,45-30-,46-31-,47-32-,48-32-
InChIKeyOXDULJKSPWCVQB-IVXSMFDYSA-N
MW1478.06 g/mol
LogP16.41
Rot. Bonds8

About methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136805637) has the molecular formula C52H30Br8N4O8 and a molecular weight of 1478.06 g/mol. Its IUPAC name is methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136805637
Molecular FormulaC52H30Br8N4O8
Molecular Weight1478.06 g/mol
Exact Mass1469.55
IUPAC Namemethyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4[nH]c(c(Br)c4Br)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5[nH]c2c(Br)c5Br)C(Br)=C4Br)C(Br)=C3Br)cc1
InChIInChI=1S/C52H30Br8N4O8/c1-69-49(65)25-13-5-21(6-14-25)29-41-33(53)35(55)43(61-41)30(22-7-15-26(16-8-22)50(66)70-2)45-37(57)39(59)47(63-45)32(24-11-19-28(20-12-24)52(68)72-4)48-40(60)38(58)46(64-48)31(44-36(56)34(54)42(29)62-44)23-9-17-27(18-10-23)51(67)71-3/h5-20,61,64H,1-4H3/b41-29-,42-29-,43-30-,44-31-,45-30-,46-31-,47-32-,48-32-
InChIKeyOXDULJKSPWCVQB-IVXSMFDYSA-N
XLogP16.41
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.06
LogP ≤ 516.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 86278368
CID 86278368
CID 5479495
CID 5479495
CID 44322878
CID 44322878
CID 135446084
CID 135446084
CID 135483732
CID 135483732
CID 135483734
CID 135483734
CID 155540494
CID 155540494
CID 135414044
CID 135414044
CID 135471107
CID 135471107
CID 49774628
CID 49774628
CID 138115791
CID 138115791
CID 421155
CID 421155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136805637) is methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4[nH]c(c(Br)c4Br)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5[nH]c2c(Br)c5Br)C(Br)=C4Br)C(Br)=C3Br)cc1.
What is the InChIKey of methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is OXDULJKSPWCVQB-IVXSMFDYSA-N. The full InChI is InChI=1S/C52H30Br8N4O8/c1-69-49(65)25-13-5-21(6-14-25)29-41-33(53)35(55)43(61-41)30(22-7-15-26(16-8-22)50(66)70-2)45-37(57)39(59)47(63-45)32(24-11-19-28(20-12-24)52(68)72-4)48-40(60)38(58)46(64-48)31(44-36(56)34(54)42(29)62-44)23-9-17-27(18-10-23)51(67)71-3/h5-20,61,64H,1-4H3/b41-29-,42-29-,43-30-,44-31-,45-30-,46-31-,47-32-,48-32-.
What are the key properties of methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1478.06 g/mol, XLogP of 16.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,3,7,8,12,13,17,18-octabromo-10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136805637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).