5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin

C48H42N6 — CID 136674041

IUPAC5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cnn(C(C)(C)C)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H42N6/c1-29-7-13-32(14-8-29)44-36-19-21-38(50-36)45(33-15-9-30(2)10-16-33)40-23-25-42(52-40)47(35-27-49-54(28-35)48(4,5)6)43-26-24-41(53-43)46(39-22-20-37(44)51-39)34-17-11-31(3)12-18-34/h7-28,50,53H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyVHQMRGQGUDPQMX-ZQANTMHOSA-N
MW702.91 g/mol
LogP12.20
Rot. Bonds4

About 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin

5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin (PubChem CID 136674041) has the molecular formula C48H42N6 and a molecular weight of 702.91 g/mol. Its IUPAC name is 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
PubChem CID136674041
Molecular FormulaC48H42N6
Molecular Weight702.91 g/mol
Exact Mass702.35
IUPAC Name5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cnn(C(C)(C)C)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H42N6/c1-29-7-13-32(14-8-29)44-36-19-21-38(50-36)45(33-15-9-30(2)10-16-33)40-23-25-42(52-40)47(35-27-49-54(28-35)48(4,5)6)43-26-24-41(53-43)46(39-22-20-37(44)51-39)34-17-11-31(3)12-18-34/h7-28,50,53H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyVHQMRGQGUDPQMX-ZQANTMHOSA-N
XLogP12.20
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin (CID 136674041) is 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cnn(C(C)(C)C)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
The InChIKey is VHQMRGQGUDPQMX-ZQANTMHOSA-N. The full InChI is InChI=1S/C48H42N6/c1-29-7-13-32(14-8-29)44-36-19-21-38(50-36)45(33-15-9-30(2)10-16-33)40-23-25-42(52-40)47(35-27-49-54(28-35)48(4,5)6)43-26-24-41(53-43)46(39-22-20-37(44)51-39)34-17-11-31(3)12-18-34/h7-28,50,53H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin has a molecular weight of 702.91 g/mol, XLogP of 12.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136674041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).