5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin

C62H73IN4 — CID 135491289

IUPAC5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(I)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C62H73IN4/c1-57(2,3)39-27-36(28-40(33-39)58(4,5)6)53-45-19-21-47(64-45)54(37-29-41(59(7,8)9)34-42(30-37)60(10,11)12)49-23-25-51(66-49)56(63)52-26-24-50(67-52)55(48-22-20-46(53)65-48)38-31-43(61(13,14)15)35-44(32-38)62(16,17)18/h19-35,64,67H,1-18H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51+,56-52+
InChIKeyIHMMBMCBACTPBZ-VUURASSBSA-N
MW1001.20 g/mol
LogP18.05
Rot. Bonds3

About 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin

5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin (PubChem CID 135491289) has the molecular formula C62H73IN4 and a molecular weight of 1001.20 g/mol. Its IUPAC name is 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
PubChem CID135491289
Molecular FormulaC62H73IN4
Molecular Weight1001.20 g/mol
Exact Mass1000.49
IUPAC Name5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(I)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C62H73IN4/c1-57(2,3)39-27-36(28-40(33-39)58(4,5)6)53-45-19-21-47(64-45)54(37-29-41(59(7,8)9)34-42(30-37)60(10,11)12)49-23-25-51(66-49)56(63)52-26-24-50(67-52)55(48-22-20-46(53)65-48)38-31-43(61(13,14)15)35-44(32-38)62(16,17)18/h19-35,64,67H,1-18H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51+,56-52+
InChIKeyIHMMBMCBACTPBZ-VUURASSBSA-N
XLogP18.05
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.20
LogP ≤ 518.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
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
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[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(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
CID 101423709
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin (CID 135491289) is 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(I)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin?
The InChIKey is IHMMBMCBACTPBZ-VUURASSBSA-N. The full InChI is InChI=1S/C62H73IN4/c1-57(2,3)39-27-36(28-40(33-39)58(4,5)6)53-45-19-21-47(64-45)54(37-29-41(59(7,8)9)34-42(30-37)60(10,11)12)49-23-25-51(66-49)56(63)52-26-24-50(67-52)55(48-22-20-46(53)65-48)38-31-43(61(13,14)15)35-44(32-38)62(16,17)18/h19-35,64,67H,1-18H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51+,56-52+.
What are the key properties of 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin?
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin has a molecular weight of 1001.20 g/mol, XLogP of 18.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin is sourced from PubChem (CID 135491289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).