5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin

C49H50N4 — CID 74788342

IUPAC5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C49H50N4/c1-47(2,3)33-16-10-30(11-17-33)44-38-24-22-36(50-38)37-23-25-39(51-37)45(31-12-18-34(19-13-31)48(4,5)6)41-27-29-43(53-41)46(42-28-26-40(44)52-42)32-14-20-35(21-15-32)49(7,8)9/h10-29,50-52H,1-9H3/b37-36-,44-38-,44-40-,45-39-,45-41-,46-42-,46-43-
InChIKeySHXXMVCVSAVCEH-WPXWEGTBSA-N
MW694.97 g/mol
LogP13.59
Rot. Bonds3

About 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin

5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin (PubChem CID 74788342) has the molecular formula C49H50N4 and a molecular weight of 694.97 g/mol. Its IUPAC name is 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
PubChem CID74788342
Molecular FormulaC49H50N4
Molecular Weight694.97 g/mol
Exact Mass694.40
IUPAC Name5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C49H50N4/c1-47(2,3)33-16-10-30(11-17-33)44-38-24-22-36(50-38)37-23-25-39(51-37)45(31-12-18-34(19-13-31)48(4,5)6)41-27-29-43(53-41)46(42-28-26-40(44)52-42)32-14-20-35(21-15-32)49(7,8)9/h10-29,50-52H,1-9H3/b37-36-,44-38-,44-40-,45-39-,45-41-,46-42-,46-43-
InChIKeySHXXMVCVSAVCEH-WPXWEGTBSA-N
XLogP13.59
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.97
LogP ≤ 513.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
CID 118491319
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15,20-tetrakis(4-tert-butylphenyl)-22,24-dihydroporphyrin-2-amine
CID 177400396
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
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
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene
CID 136869880
CID 102263484
CID 102263484
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin (CID 74788342) is 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin?
The InChIKey is SHXXMVCVSAVCEH-WPXWEGTBSA-N. The full InChI is InChI=1S/C49H50N4/c1-47(2,3)33-16-10-30(11-17-33)44-38-24-22-36(50-38)37-23-25-39(51-37)45(31-12-18-34(19-13-31)48(4,5)6)41-27-29-43(53-41)46(42-28-26-40(44)52-42)32-14-20-35(21-15-32)49(7,8)9/h10-29,50-52H,1-9H3/b37-36-,44-38-,44-40-,45-39-,45-41-,46-42-,46-43-.
What are the key properties of 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin?
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin has a molecular weight of 694.97 g/mol, XLogP of 13.59, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin is sourced from PubChem (CID 74788342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).