2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C76H94N4O4 — CID 135441677

IUPAC2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C76H94N4O4/c1-69(2,3)45-33-41(34-46(65(45)81)70(4,5)6)61-53-25-27-55(77-53)62(42-35-47(71(7,8)9)66(82)48(36-42)72(10,11)12)57-29-31-59(79-57)64(44-39-51(75(19,20)21)68(84)52(40-44)76(22,23)24)60-32-30-58(80-60)63(56-28-26-54(61)78-56)43-37-49(73(13,14)15)67(83)50(38-43)74(16,17)18/h25-40,77,80-84H,1-24H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyOEASNSMYJHPIPW-WJVFOVLXSA-N
MW1127.61 g/mol
LogP20.53
Rot. Bonds4

About 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 135441677) has the molecular formula C76H94N4O4 and a molecular weight of 1127.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID135441677
Molecular FormulaC76H94N4O4
Molecular Weight1127.61 g/mol
Exact Mass1126.73
IUPAC Name2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C76H94N4O4/c1-69(2,3)45-33-41(34-46(65(45)81)70(4,5)6)61-53-25-27-55(77-53)62(42-35-47(71(7,8)9)66(82)48(36-42)72(10,11)12)57-29-31-59(79-57)64(44-39-51(75(19,20)21)68(84)52(40-44)76(22,23)24)60-32-30-58(80-60)63(56-28-26-54(61)78-56)43-37-49(73(13,14)15)67(83)50(38-43)74(16,17)18/h25-40,77,80-84H,1-24H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyOEASNSMYJHPIPW-WJVFOVLXSA-N
XLogP20.53
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.61
LogP ≤ 520.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 135441677) is 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is OEASNSMYJHPIPW-WJVFOVLXSA-N. The full InChI is InChI=1S/C76H94N4O4/c1-69(2,3)45-33-41(34-46(65(45)81)70(4,5)6)61-53-25-27-55(77-53)62(42-35-47(71(7,8)9)66(82)48(36-42)72(10,11)12)57-29-31-59(79-57)64(44-39-51(75(19,20)21)68(84)52(40-44)76(22,23)24)60-32-30-58(80-60)63(56-28-26-54(61)78-56)43-37-49(73(13,14)15)67(83)50(38-43)74(16,17)18/h25-40,77,80-84H,1-24H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.
What are the key properties of 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 1127.61 g/mol, XLogP of 20.53, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 135441677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).