3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin

C55H56N4O2 — CID 14481735

About 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin

3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin (PubChem CID 14481735) has the molecular formula C55H56N4O2 and a molecular weight of 805.08 g/mol. Its IUPAC name is 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin
• PubChem CID: 14481735
• Molecular Formula: C55H56N4O2
• Molecular Weight: 805.08 g/mol
• Exact Mass: 804.44
• IUPAC Name: 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin
• SMILES: CCCCc1c(C)c2cc3nc(c(-c4cccc(C#CC#CC#Cc5cccc(C(OC)OC)c5)c4)c4nc(cc5[nH]c(cc1[nH]2)c(CCCC)c5C)C(C)=C4C)C(C)=C3C
• InChI: InChI=1S/C55H56N4O2/c1-11-13-27-44-38(7)48-31-46-34(3)36(5)53(58-46)52(42-25-19-23-40(29-42)21-17-15-16-18-22-41-24-20-26-43(30-41)55(60-9)61-10)54-37(6)35(4)47(59-54)32-49-39(8)45(28-14-12-2)51(57-49)33-50(44)56-48/h19-20,23-26,29-33,55-57H,11-14,27-28H2,1-10H3/b46-31-,47-32-,48-31-,49-32-,50-33-,51-33-,53-52-,54-52-
• InChIKey: VLNJIYOADIZJAS-RSLHIUKXSA-N
• XLogP: 12.88
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.08
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin?

The IUPAC name of 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin (CID 14481735) is 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin.

What is the SMILES notation for 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin?

The canonical SMILES for 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin is CCCCc1c(C)c2cc3nc(c(-c4cccc(C#CC#CC#Cc5cccc(C(OC)OC)c5)c4)c4nc(cc5[nH]c(cc1[nH]2)c(CCCC)c5C)C(C)=C4C)C(C)=C3C.

What is the InChIKey of 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin?

The InChIKey is VLNJIYOADIZJAS-RSLHIUKXSA-N. The full InChI is InChI=1S/C55H56N4O2/c1-11-13-27-44-38(7)48-31-46-34(3)36(5)53(58-46)52(42-25-19-23-40(29-42)21-17-15-16-18-22-41-24-20-26-43(30-41)55(60-9)61-10)54-37(6)35(4)47(59-54)32-49-39(8)45(28-14-12-2)51(57-49)33-50(44)56-48/h19-20,23-26,29-33,55-57H,11-14,27-28H2,1-10H3/b46-31-,47-32-,48-31-,49-32-,50-33-,51-33-,53-52-,54-52-.

What are the key properties of 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin?

3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin has a molecular weight of 805.08 g/mol, XLogP of 12.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 14481735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).