2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

C60H42N6 — CID 136903413

IUPAC2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESCc1ccc(-c2cc(-c3cc4[nH]c3c(-c3ccccc3)c3nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c4-c4ccccc4)C=C5)C=C3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C60H42N6/c1-39-27-29-40(30-28-39)53-38-55(66(65-53)45-25-15-6-16-26-45)46-37-54-58(43-21-11-4-12-22-43)51-34-33-49(62-51)56(41-17-7-2-8-18-41)47-31-32-48(61-47)57(42-19-9-3-10-20-42)50-35-36-52(63-50)59(60(46)64-54)44-23-13-5-14-24-44/h2-38,61,64H,1H3/b56-47-,56-49-,57-48-,57-50-,58-51-,58-54-,59-52-,60-59-
InChIKeyOOIZUZQREZNFMB-GFFFDAPJSA-N
MW847.04 g/mol
LogP15.15
Rot. Bonds7

About 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 136903413) has the molecular formula C60H42N6 and a molecular weight of 847.04 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
PubChem CID136903413
Molecular FormulaC60H42N6
Molecular Weight847.04 g/mol
Exact Mass846.35
IUPAC Name2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESCc1ccc(-c2cc(-c3cc4[nH]c3c(-c3ccccc3)c3nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c4-c4ccccc4)C=C5)C=C3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C60H42N6/c1-39-27-29-40(30-28-39)53-38-55(66(65-53)45-25-15-6-16-26-45)46-37-54-58(43-21-11-4-12-22-43)51-34-33-49(62-51)56(41-17-7-2-8-18-41)47-31-32-48(61-47)57(42-19-9-3-10-20-42)50-35-36-52(63-50)59(60(46)64-54)44-23-13-5-14-24-44/h2-38,61,64H,1H3/b56-47-,56-49-,57-48-,57-50-,58-51-,58-54-,59-52-,60-59-
InChIKeyOOIZUZQREZNFMB-GFFFDAPJSA-N
XLogP15.15
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 515.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-21,23-dihydroporphyrin
CID 146020180
1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid
CID 136880100
2-(4-bromophenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 154013194
2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 10031928
2-[10-hexyl-20-(4-methoxyphenyl)-15-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519396
CID 169095894
CID 169095894
14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one
CID 136677028
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
2-(2,5-dimethoxyphenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 136712274
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
CID 136824556
2-[10-hexyl-20-(4-methoxyphenyl)-15-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519560
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (CID 136903413) is 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is Cc1ccc(-c2cc(-c3cc4[nH]c3c(-c3ccccc3)c3nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c4-c4ccccc4)C=C5)C=C3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is OOIZUZQREZNFMB-GFFFDAPJSA-N. The full InChI is InChI=1S/C60H42N6/c1-39-27-29-40(30-28-39)53-38-55(66(65-53)45-25-15-6-16-26-45)46-37-54-58(43-21-11-4-12-22-43)51-34-33-49(62-51)56(41-17-7-2-8-18-41)47-31-32-48(61-47)57(42-19-9-3-10-20-42)50-35-36-52(63-50)59(60(46)64-54)44-23-13-5-14-24-44/h2-38,61,64H,1H3/b56-47-,56-49-,57-48-,57-50-,58-51-,58-54-,59-52-,60-59-.
What are the key properties of 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 847.04 g/mol, XLogP of 15.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136903413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).