[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate

C84H72N4O8 — CID 90839175

IUPAC[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(C3=c4ccc([nH]4)=C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)c4ccc([nH]4)C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)=c4ccc([nH]4)=C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)c4ccc3[nH]4)cc2)cc(C)c1C
InChIInChI=1S/C84H72N4O8/c1-45-37-61(38-46(2)53(45)9)81(89)93-65-21-13-57(14-22-65)77-69-29-31-71(85-69)78(58-15-23-66(24-16-58)94-82(90)62-39-47(3)54(10)48(4)40-62)73-33-35-75(87-73)80(60-19-27-68(28-20-60)96-84(92)64-43-51(7)56(12)52(8)44-64)76-36-34-74(88-76)79(72-32-30-70(77)86-72)59-17-25-67(26-18-59)95-83(91)63-41-49(5)55(11)50(6)42-63/h13-44,85-88H,1-12H3
InChIKeyDFKUKIVNZFAVEP-UHFFFAOYSA-N
MW1265.52 g/mol
LogP14.88
Rot. Bonds12

About [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate

[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate (PubChem CID 90839175) has the molecular formula C84H72N4O8 and a molecular weight of 1265.52 g/mol. Its IUPAC name is [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate.

Molecular Properties

Compound Name[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate
PubChem CID90839175
Molecular FormulaC84H72N4O8
Molecular Weight1265.52 g/mol
Exact Mass1264.54
IUPAC Name[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(C3=c4ccc([nH]4)=C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)c4ccc([nH]4)C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)=c4ccc([nH]4)=C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)c4ccc3[nH]4)cc2)cc(C)c1C
InChIInChI=1S/C84H72N4O8/c1-45-37-61(38-46(2)53(45)9)81(89)93-65-21-13-57(14-22-65)77-69-29-31-71(85-69)78(58-15-23-66(24-16-58)94-82(90)62-39-47(3)54(10)48(4)40-62)73-33-35-75(87-73)80(60-19-27-68(28-20-60)96-84(92)64-43-51(7)56(12)52(8)44-64)76-36-34-74(88-76)79(72-32-30-70(77)86-72)59-17-25-67(26-18-59)95-83(91)63-41-49(5)55(11)50(6)42-63/h13-44,85-88H,1-12H3
InChIKeyDFKUKIVNZFAVEP-UHFFFAOYSA-N
XLogP14.88
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.52
LogP ≤ 514.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate
CID 54311853
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
CID 89257657
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate
CID 58252772
bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 34063964

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate?
The IUPAC name of [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate (CID 90839175) is [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate.
What is the SMILES notation for [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate?
The canonical SMILES for [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate is Cc1cc(C(=O)Oc2ccc(C3=c4ccc([nH]4)=C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)c4ccc([nH]4)C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)=c4ccc([nH]4)=C(c4ccc(OC(=O)c5cc(C)c(C)c(C)c5)cc4)c4ccc3[nH]4)cc2)cc(C)c1C.
What is the InChIKey of [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate?
The InChIKey is DFKUKIVNZFAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H72N4O8/c1-45-37-61(38-46(2)53(45)9)81(89)93-65-21-13-57(14-22-65)77-69-29-31-71(85-69)78(58-15-23-66(24-16-58)94-82(90)62-39-47(3)54(10)48(4)40-62)73-33-35-75(87-73)80(60-19-27-68(28-20-60)96-84(92)64-43-51(7)56(12)52(8)44-64)76-36-34-74(88-76)79(72-32-30-70(77)86-72)59-17-25-67(26-18-59)95-83(91)63-41-49(5)55(11)50(6)42-63/h13-44,85-88H,1-12H3.
What are the key properties of [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate?
[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate has a molecular weight of 1265.52 g/mol, XLogP of 14.88, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 90839175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).