2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione

C54H53N5O2 — CID 136859423

About 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione

2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione (PubChem CID 136859423) has the molecular formula C54H53N5O2 and a molecular weight of 804.05 g/mol. Its IUPAC name is 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione
• PubChem CID: 136859423
• Molecular Formula: C54H53N5O2
• Molecular Weight: 804.05 g/mol
• Exact Mass: 803.42
• IUPAC Name: 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione
• SMILES: CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc(N(C)C)cc1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(CC)=C1C
• InChI: InChI=1S/C54H53N5O2/c1-11-35-28(5)49-47(32-19-22-34(23-20-32)59(9)10)50-29(6)36(12-2)44(56-50)27-46-38(14-4)31(8)52(58-46)48(51-30(7)37(13-3)45(57-51)26-43(35)55-49)33-21-24-41-42(25-33)54(61)40-18-16-15-17-39(40)53(41)60/h15-27,55,58H,11-14H2,1-10H3/b43-26-,44-27-,45-26-,46-27-,49-47-,50-47-,51-48-,52-48-
• InChIKey: ABLYBVCAPOXXIP-UWLSGXOMSA-N
• XLogP: 12.91
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.05
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione?

The IUPAC name of 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione (CID 136859423) is 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione.

What is the SMILES notation for 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione?

The canonical SMILES for 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc(N(C)C)cc1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(CC)=C1C.

What is the InChIKey of 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione?

The InChIKey is ABLYBVCAPOXXIP-UWLSGXOMSA-N. The full InChI is InChI=1S/C54H53N5O2/c1-11-35-28(5)49-47(32-19-22-34(23-20-32)59(9)10)50-29(6)36(12-2)44(56-50)27-46-38(14-4)31(8)52(58-46)48(51-30(7)37(13-3)45(57-51)26-43(35)55-49)33-21-24-41-42(25-33)54(61)40-18-16-15-17-39(40)53(41)60/h15-27,55,58H,11-14H2,1-10H3/b43-26-,44-27-,45-26-,46-27-,49-47-,50-47-,51-48-,52-48-.

What are the key properties of 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione?

2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione has a molecular weight of 804.05 g/mol, XLogP of 12.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione is sourced from PubChem (CID 136859423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).