5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin

C52H44I2N4 — CID 136913893

IUPAC5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(I)cc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H44I2N4/c1-51(2,3)35-15-7-31(8-16-35)47-39-23-24-40(55-39)48(32-9-17-36(18-10-32)52(4,5)6)42-26-28-44(57-42)50(34-13-21-38(54)22-14-34)46-30-29-45(58-46)49(43-27-25-41(47)56-43)33-11-19-37(53)20-12-33/h7-30,55,58H,1-6H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-45-,50-44-,50-46-
InChIKeyNXMJLSFXWYVQFO-ODBMIYHYSA-N
MW978.76 g/mol
LogP15.13
Rot. Bonds4

About 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin

5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin (PubChem CID 136913893) has the molecular formula C52H44I2N4 and a molecular weight of 978.76 g/mol. Its IUPAC name is 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
PubChem CID136913893
Molecular FormulaC52H44I2N4
Molecular Weight978.76 g/mol
Exact Mass978.17
IUPAC Name5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(I)cc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H44I2N4/c1-51(2,3)35-15-7-31(8-16-35)47-39-23-24-40(55-39)48(32-9-17-36(18-10-32)52(4,5)6)42-26-28-44(57-42)50(34-13-21-38(54)22-14-34)46-30-29-45(58-46)49(43-27-25-41(47)56-43)33-11-19-37(53)20-12-33/h7-30,55,58H,1-6H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-45-,50-44-,50-46-
InChIKeyNXMJLSFXWYVQFO-ODBMIYHYSA-N
XLogP15.13
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.76
LogP ≤ 515.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
CID 118491319
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin (CID 136913893) is 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(I)cc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
The InChIKey is NXMJLSFXWYVQFO-ODBMIYHYSA-N. The full InChI is InChI=1S/C52H44I2N4/c1-51(2,3)35-15-7-31(8-16-35)47-39-23-24-40(55-39)48(32-9-17-36(18-10-32)52(4,5)6)42-26-28-44(57-42)50(34-13-21-38(54)22-14-34)46-30-29-45(58-46)49(43-27-25-41(47)56-43)33-11-19-37(53)20-12-33/h7-30,55,58H,1-6H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-45-,50-44-,50-46-.
What are the key properties of 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin has a molecular weight of 978.76 g/mol, XLogP of 15.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136913893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).