3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide

C41H49N5O2 — CID 165000406

About 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide (PubChem CID 165000406) has the molecular formula C41H49N5O2 and a molecular weight of 643.88 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide.

Molecular Properties

• Compound Name: 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide
• PubChem CID: 165000406
• Molecular Formula: C41H49N5O2
• Molecular Weight: 643.88 g/mol
• Exact Mass: 643.39
• IUPAC Name: 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(C)=O)C(CCC(=O)NCCCCCC)=C4C)c(C)c3C=C
• InChI: InChI=1S/C41H49N5O2/c1-9-12-13-14-19-42-41(48)18-17-32-28(8)34-20-33-25(5)29(10-2)37(43-33)21-35-26(6)30(11-3)38(44-35)22-36-27(7)31(16-15-24(4)47)39(46-36)23-40(32)45-34/h10-11,20-23,43-44H,2-3,9,12-19H2,1,4-8H3,(H,42,48)/b33-20-,34-20-,35-21-,36-22-,37-21-,38-22-,39-23-,40-23-
• InChIKey: GBGSPRSZIVSVSM-DHVSAAIRSA-N
• XLogP: 9.92
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.88
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide?

The IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide (CID 165000406) is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide.

What is the SMILES notation for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide?

The canonical SMILES for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(C)=O)C(CCC(=O)NCCCCCC)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide?

The InChIKey is GBGSPRSZIVSVSM-DHVSAAIRSA-N. The full InChI is InChI=1S/C41H49N5O2/c1-9-12-13-14-19-42-41(48)18-17-32-28(8)34-20-33-25(5)29(10-2)37(43-33)21-35-26(6)30(11-3)38(44-35)22-36-27(7)31(16-15-24(4)47)39(46-36)23-40(32)45-34/h10-11,20-23,43-44H,2-3,9,12-19H2,1,4-8H3,(H,42,48)/b33-20-,34-20-,35-21-,36-22-,37-21-,38-22-,39-23-,40-23-.

What are the key properties of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide?

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide has a molecular weight of 643.88 g/mol, XLogP of 9.92, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide is sourced from PubChem (CID 165000406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).