[4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol

C62H66N4O2 — CID 139255397

IUPAC[4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc(CO)cc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C62H66N4O2/c1-59(2,3)43-29-41(30-44(33-43)60(4,5)6)57-51-25-21-47(63-51)55(39-17-13-37(35-67)14-18-39)49-23-27-53(65-49)58(42-31-45(61(7,8)9)34-46(32-42)62(10,11)12)54-28-24-50(66-54)56(48-22-26-52(57)64-48)40-19-15-38(36-68)16-20-40/h13-34,63,66-68H,35-36H2,1-12H3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-
InChIKeyIOYHXILJJWNUOK-UJNHEQPASA-N
MW899.24 g/mol
LogP15.50
Rot. Bonds6

About [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol

[4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol (PubChem CID 139255397) has the molecular formula C62H66N4O2 and a molecular weight of 899.24 g/mol. Its IUPAC name is [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol
PubChem CID139255397
Molecular FormulaC62H66N4O2
Molecular Weight899.24 g/mol
Exact Mass898.52
IUPAC Name[4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc(CO)cc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C62H66N4O2/c1-59(2,3)43-29-41(30-44(33-43)60(4,5)6)57-51-25-21-47(63-51)55(39-17-13-37(35-67)14-18-39)49-23-27-53(65-49)58(42-31-45(61(7,8)9)34-46(32-42)62(10,11)12)54-28-24-50(66-54)56(48-22-26-52(57)64-48)40-19-15-38(36-68)16-20-40/h13-34,63,66-68H,35-36H2,1-12H3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-
InChIKeyIOYHXILJJWNUOK-UJNHEQPASA-N
XLogP15.50
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.24
LogP ≤ 515.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
Temoporfin
CID 60751
5,10,15,20-Tetrakis(4-hydroxyphenyl)porphyrin
CID 135438030
4-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135524769
3-[10,15,20-Tris(3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
CID 122877
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
4-[15-(4-Hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135409863
4-(15-Phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 135428027
3-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135481457
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634

Frequently Asked Questions

What is the IUPAC name of [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol?
The IUPAC name of [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol (CID 139255397) is [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol.
What is the SMILES notation for [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol?
The canonical SMILES for [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol is CC(C)(C)c1cc(-c2c3nc(c(-c4ccc(CO)cc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol?
The InChIKey is IOYHXILJJWNUOK-UJNHEQPASA-N. The full InChI is InChI=1S/C62H66N4O2/c1-59(2,3)43-29-41(30-44(33-43)60(4,5)6)57-51-25-21-47(63-51)55(39-17-13-37(35-67)14-18-39)49-23-27-53(65-49)58(42-31-45(61(7,8)9)34-46(32-42)62(10,11)12)54-28-24-50(66-54)56(48-22-26-52(57)64-48)40-19-15-38(36-68)16-20-40/h13-34,63,66-68H,35-36H2,1-12H3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-.
What are the key properties of [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol?
[4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol has a molecular weight of 899.24 g/mol, XLogP of 15.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,20-bis(3,5-ditert-butylphenyl)-15-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanol is sourced from PubChem (CID 139255397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).