2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide

C60H52N8O4 — CID 91183970

IUPAC2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2NC(=O)C(=C)C)c2ccc([nH]2)C(c2ccccc2NC(=O)C(=C)C)=c2ccc([nH]2)=C(c2ccccc2NC(=O)C(=C)C)c2ccc1[nH]2
InChIInChI=1S/C60H52N8O4/c1-33(2)57(69)65-41-21-13-9-17-37(41)53-45-25-27-47(61-45)54(38-18-10-14-22-42(38)66-58(70)34(3)4)49-29-31-51(63-49)56(40-20-12-16-24-44(40)68-60(72)36(7)8)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-19-11-15-23-43(39)67-59(71)35(5)6/h9-32,61-64H,1,3,5,7H2,2,4,6,8H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)
InChIKeyWPCQYHHJKRZAIH-UHFFFAOYSA-N
MW949.13 g/mol
LogP8.36
Rot. Bonds12

About 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide

2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide (PubChem CID 91183970) has the molecular formula C60H52N8O4 and a molecular weight of 949.13 g/mol. Its IUPAC name is 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide
PubChem CID91183970
Molecular FormulaC60H52N8O4
Molecular Weight949.13 g/mol
Exact Mass948.41
IUPAC Name2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2NC(=O)C(=C)C)c2ccc([nH]2)C(c2ccccc2NC(=O)C(=C)C)=c2ccc([nH]2)=C(c2ccccc2NC(=O)C(=C)C)c2ccc1[nH]2
InChIInChI=1S/C60H52N8O4/c1-33(2)57(69)65-41-21-13-9-17-37(41)53-45-25-27-47(61-45)54(38-18-10-14-22-42(38)66-58(70)34(3)4)49-29-31-51(63-49)56(40-20-12-16-24-44(40)68-60(72)36(7)8)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-19-11-15-23-43(39)67-59(71)35(5)6/h9-32,61-64H,1,3,5,7H2,2,4,6,8H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)
InChIKeyWPCQYHHJKRZAIH-UHFFFAOYSA-N
XLogP8.36
TPSA179.56 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.13
LogP ≤ 58.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide (CID 91183970) is 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2NC(=O)C(=C)C)c2ccc([nH]2)C(c2ccccc2NC(=O)C(=C)C)=c2ccc([nH]2)=C(c2ccccc2NC(=O)C(=C)C)c2ccc1[nH]2.
What is the InChIKey of 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide?
The InChIKey is WPCQYHHJKRZAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N8O4/c1-33(2)57(69)65-41-21-13-9-17-37(41)53-45-25-27-47(61-45)54(38-18-10-14-22-42(38)66-58(70)34(3)4)49-29-31-51(63-49)56(40-20-12-16-24-44(40)68-60(72)36(7)8)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-19-11-15-23-43(39)67-59(71)35(5)6/h9-32,61-64H,1,3,5,7H2,2,4,6,8H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72).
What are the key properties of 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide?
2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide has a molecular weight of 949.13 g/mol, XLogP of 8.36, 12 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[10,15,20-tris[2-(2-methylprop-2-enoylamino)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 91183970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).