5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin

C62H42N12O2 — CID 101187091

IUPAC5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4nc(-c5ccccn5)cc(-c5ccccn5)n4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5nc(-c6ccccn6)cc(-c6ccccn6)n5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H42N12O2/c1-75-39-19-15-37(16-20-39)57-45-23-27-49(67-45)59(61-71-53(41-11-3-7-31-63-41)35-54(72-61)42-12-4-8-32-64-42)51-29-25-47(69-51)58(38-17-21-40(76-2)22-18-38)48-26-30-52(70-48)60(50-28-24-46(57)68-50)62-73-55(43-13-5-9-33-65-43)36-56(74-62)44-14-6-10-34-66-44/h3-36,67,70H,1-2H3/b57-45-,57-46-,58-47-,58-48-,59-49+,59-51+,60-50+,60-52+
InChIKeyORFJWXLMUONKHM-XAXZOQQDSA-N
MW987.10 g/mol
LogP13.17
Rot. Bonds10

About 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin

5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 101187091) has the molecular formula C62H42N12O2 and a molecular weight of 987.10 g/mol. Its IUPAC name is 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin
PubChem CID101187091
Molecular FormulaC62H42N12O2
Molecular Weight987.10 g/mol
Exact Mass986.36
IUPAC Name5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4nc(-c5ccccn5)cc(-c5ccccn5)n4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5nc(-c6ccccn6)cc(-c6ccccn6)n5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H42N12O2/c1-75-39-19-15-37(16-20-39)57-45-23-27-49(67-45)59(61-71-53(41-11-3-7-31-63-41)35-54(72-61)42-12-4-8-32-64-42)51-29-25-47(69-51)58(38-17-21-40(76-2)22-18-38)48-26-30-52(70-48)60(50-28-24-46(57)68-50)62-73-55(43-13-5-9-33-65-43)36-56(74-62)44-14-6-10-34-66-44/h3-36,67,70H,1-2H3/b57-45-,57-46-,58-47-,58-48-,59-49+,59-51+,60-50+,60-52+
InChIKeyORFJWXLMUONKHM-XAXZOQQDSA-N
XLogP13.17
TPSA178.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.10
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin with MolForge

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Related Compounds

5,10,15,20-tetrakis(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin
CID 101390563
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136864019
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
10,15,20-tris(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11585878
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 136803851
5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin
CID 177401837
5-methoxy-2-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 136703562
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin (CID 101187091) is 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin is COc1ccc(-c2c3nc(c(-c4nc(-c5ccccn5)cc(-c5ccccn5)n4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5nc(-c6ccccn6)cc(-c6ccccn6)n5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is ORFJWXLMUONKHM-XAXZOQQDSA-N. The full InChI is InChI=1S/C62H42N12O2/c1-75-39-19-15-37(16-20-39)57-45-23-27-49(67-45)59(61-71-53(41-11-3-7-31-63-41)35-54(72-61)42-12-4-8-32-64-42)51-29-25-47(69-51)58(38-17-21-40(76-2)22-18-38)48-26-30-52(70-48)60(50-28-24-46(57)68-50)62-73-55(43-13-5-9-33-65-43)36-56(74-62)44-14-6-10-34-66-44/h3-36,67,70H,1-2H3/b57-45-,57-46-,58-47-,58-48-,59-49+,59-51+,60-50+,60-52+.
What are the key properties of 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin?
5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 987.10 g/mol, XLogP of 13.17, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 101187091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).