5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin

C60H60I2N4 — CID 135501292

IUPAC5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc(I)cc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C60H60I2N4/c1-57(2,3)39-29-37(30-40(33-39)58(4,5)6)55-49-25-23-47(64-49)53(35-13-17-43(61)18-14-35)45-21-22-46(63-45)54(36-15-19-44(62)20-16-36)48-24-26-50(65-48)56(52-28-27-51(55)66-52)38-31-41(59(7,8)9)34-42(32-38)60(10,11)12/h13-34,63,66H,1-12H3/b53-45-,53-47-,54-46-,54-48-,55-49-,55-51-,56-50-,56-52-
InChIKeyXKOGVVCGBNFRMY-DQRXBFAESA-N
MW1090.98 g/mol
LogP17.72
Rot. Bonds4

About 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin

5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin (PubChem CID 135501292) has the molecular formula C60H60I2N4 and a molecular weight of 1090.98 g/mol. Its IUPAC name is 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
PubChem CID135501292
Molecular FormulaC60H60I2N4
Molecular Weight1090.98 g/mol
Exact Mass1090.29
IUPAC Name5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc(I)cc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C60H60I2N4/c1-57(2,3)39-29-37(30-40(33-39)58(4,5)6)55-49-25-23-47(64-49)53(35-13-17-43(61)18-14-35)45-21-22-46(63-45)54(36-15-19-44(62)20-16-36)48-24-26-50(65-48)56(52-28-27-51(55)66-52)38-31-41(59(7,8)9)34-42(32-38)60(10,11)12/h13-34,63,66H,1-12H3/b53-45-,53-47-,54-46-,54-48-,55-49-,55-51-,56-50-,56-52-
InChIKeyXKOGVVCGBNFRMY-DQRXBFAESA-N
XLogP17.72
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.98
LogP ≤ 517.72
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(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
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-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
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
CID 102263484
CID 102263484
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
CID 10796376
5,15,20-tris(3,5-ditert-butylphenyl)-10-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
CID 10653893
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)
CID 22835031

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin (CID 135501292) is 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4ccc(I)cc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
The InChIKey is XKOGVVCGBNFRMY-DQRXBFAESA-N. The full InChI is InChI=1S/C60H60I2N4/c1-57(2,3)39-29-37(30-40(33-39)58(4,5)6)55-49-25-23-47(64-49)53(35-13-17-43(61)18-14-35)45-21-22-46(63-45)54(36-15-19-44(62)20-16-36)48-24-26-50(65-48)56(52-28-27-51(55)66-52)38-31-41(59(7,8)9)34-42(32-38)60(10,11)12/h13-34,63,66H,1-12H3/b53-45-,53-47-,54-46-,54-48-,55-49-,55-51-,56-50-,56-52-.
What are the key properties of 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin?
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin has a molecular weight of 1090.98 g/mol, XLogP of 17.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135501292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).