CID 136826851

C72H84N5O4Si4 — CID 136826851

IUPAC—
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(-c5ccc(C(=O)NCCC[Si](O[Si])(O[Si])O[Si])cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C72H84N5O4Si4/c1-67(2,3)48-34-45(35-49(40-48)68(4,5)6)63-56-26-24-54(74-56)62(43-20-22-44(23-21-43)66(78)73-32-19-33-85(79-82,80-83)81-84)55-25-27-57(75-55)64(46-36-50(69(7,8)9)41-51(37-46)70(10,11)12)59-29-31-61(77-59)65(60-30-28-58(63)76-60)47-38-52(71(13,14)15)42-53(39-47)72(16,17)18/h20-31,34-42,74,77H,19,32-33H2,1-18H3,(H,73,78)/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-
InChIKeyOXKRZIJLDSVEGN-UUERFBDCSA-N
MW1195.84 g/mol
LogP17.47
Rot. Bonds12

About CID 136826851

CID 136826851 (PubChem CID 136826851) has the molecular formula C72H84N5O4Si4 and a molecular weight of 1195.84 g/mol.

Molecular Properties

Compound NameCID 136826851
PubChem CID136826851
Molecular FormulaC72H84N5O4Si4
Molecular Weight1195.84 g/mol
Exact Mass1194.56
IUPAC Name—
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(-c5ccc(C(=O)NCCC[Si](O[Si])(O[Si])O[Si])cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C72H84N5O4Si4/c1-67(2,3)48-34-45(35-49(40-48)68(4,5)6)63-56-26-24-54(74-56)62(43-20-22-44(23-21-43)66(78)73-32-19-33-85(79-82,80-83)81-84)55-25-27-57(75-55)64(46-36-50(69(7,8)9)41-51(37-46)70(10,11)12)59-29-31-61(77-59)65(60-30-28-58(63)76-60)47-38-52(71(13,14)15)42-53(39-47)72(16,17)18/h20-31,34-42,74,77H,19,32-33H2,1-18H3,(H,73,78)/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-
InChIKeyOXKRZIJLDSVEGN-UUERFBDCSA-N
XLogP17.47
TPSA114.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.84
LogP ≤ 517.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135526929
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
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
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
CID 154926682
N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 177424993
4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 101491577
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 135449311
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

Frequently Asked Questions

What is the IUPAC name of CID 136826851?
The IUPAC name of CID 136826851 (CID 136826851) is not available.
What is the SMILES notation for CID 136826851?
The canonical SMILES for CID 136826851 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(-c5ccc(C(=O)NCCC[Si](O[Si])(O[Si])O[Si])cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of CID 136826851?
The InChIKey is OXKRZIJLDSVEGN-UUERFBDCSA-N. The full InChI is InChI=1S/C72H84N5O4Si4/c1-67(2,3)48-34-45(35-49(40-48)68(4,5)6)63-56-26-24-54(74-56)62(43-20-22-44(23-21-43)66(78)73-32-19-33-85(79-82,80-83)81-84)55-25-27-57(75-55)64(46-36-50(69(7,8)9)41-51(37-46)70(10,11)12)59-29-31-61(77-59)65(60-30-28-58(63)76-60)47-38-52(71(13,14)15)42-53(39-47)72(16,17)18/h20-31,34-42,74,77H,19,32-33H2,1-18H3,(H,73,78)/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-.
What are the key properties of CID 136826851?
CID 136826851 has a molecular weight of 1195.84 g/mol, XLogP of 17.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136826851 is sourced from PubChem (CID 136826851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).