[4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate

C60H46N4O8 — CID 136918531

IUPAC[4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)C(=C)C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)C(=C)C)cc4)c4nc(c(-c5ccc(OC(=O)C(=C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C60H46N4O8/c1-33(2)57(65)69-41-17-9-37(10-18-41)53-45-25-27-47(61-45)54(38-11-19-42(20-12-38)70-58(66)34(3)4)49-29-31-51(63-49)56(40-15-23-44(24-16-40)72-60(68)36(7)8)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-13-21-43(22-14-39)71-59(67)35(5)6/h9-32,61,64H,1,3,5,7H2,2,4,6,8H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyALRJSJSKAWQVNK-YFLSTINXSA-N
MW951.05 g/mol
LogP13.25
Rot. Bonds12

About [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate

[4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 136918531) has the molecular formula C60H46N4O8 and a molecular weight of 951.05 g/mol. Its IUPAC name is [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
PubChem CID136918531
Molecular FormulaC60H46N4O8
Molecular Weight951.05 g/mol
Exact Mass950.33
IUPAC Name[4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)C(=C)C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)C(=C)C)cc4)c4nc(c(-c5ccc(OC(=O)C(=C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C60H46N4O8/c1-33(2)57(65)69-41-17-9-37(10-18-41)53-45-25-27-47(61-45)54(38-11-19-42(20-12-38)70-58(66)34(3)4)49-29-31-51(63-49)56(40-15-23-44(24-16-40)72-60(68)36(7)8)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-13-21-43(22-14-39)71-59(67)35(5)6/h9-32,61,64H,1,3,5,7H2,2,4,6,8H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyALRJSJSKAWQVNK-YFLSTINXSA-N
XLogP13.25
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.05
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate (CID 136918531) is [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)C(=C)C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)C(=C)C)cc4)c4nc(c(-c5ccc(OC(=O)C(=C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is ALRJSJSKAWQVNK-YFLSTINXSA-N. The full InChI is InChI=1S/C60H46N4O8/c1-33(2)57(65)69-41-17-9-37(10-18-41)53-45-25-27-47(61-45)54(38-11-19-42(20-12-38)70-58(66)34(3)4)49-29-31-51(63-49)56(40-15-23-44(24-16-40)72-60(68)36(7)8)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-13-21-43(22-14-39)71-59(67)35(5)6/h9-32,61,64H,1,3,5,7H2,2,4,6,8H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.
What are the key properties of [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
[4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 951.05 g/mol, XLogP of 13.25, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 136918531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).