2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin

C78H90N8 — CID 177485733

About 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin (PubChem CID 177485733) has the molecular formula C78H90N8 and a molecular weight of 1139.63 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
• PubChem CID: 177485733
• Molecular Formula: C78H90N8
• Molecular Weight: 1139.63 g/mol
• Exact Mass: 1138.73
• IUPAC Name: 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
• SMILES: CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C#CC#CC#Cc5c6nc(cc7[nH]c(cc8nc(cc9[nH]c5c(CC)c9CC)C(CC)=C8CC)c(CC)c7CC)C(CC)=C6CC)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
• InChI: InChI=1S/C78H90N8/c1-17-45-49(21-5)67-41-71-53(25-9)57(29-13)75(83-71)61(76-58(30-14)54(26-10)72(84-76)42-68-50(22-6)46(18-2)64(80-68)39-63(45)79-67)37-35-33-34-36-38-62-77-59(31-15)55(27-11)73(85-77)43-69-51(23-7)47(19-3)65(81-69)40-66-48(20-4)52(24-8)70(82-66)44-74-56(28-12)60(32-16)78(62)86-74/h39-44,79,81,83,86H,17-32H2,1-16H3/b63-39-,64-39-,65-40-,66-40-,67-41-,68-42-,69-43-,70-44-,71-41-,72-42-,73-43-,74-44-,75-61-,76-61-,77-62-,78-62-
• InChIKey: JVGVGMRIUZUZMZ-FTIJRSJSSA-N
• XLogP: 19.77
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.63
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin?

The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin (CID 177485733) is 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin?

The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin is CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C#CC#CC#Cc5c6nc(cc7[nH]c(cc8nc(cc9[nH]c5c(CC)c9CC)C(CC)=C8CC)c(CC)c7CC)C(CC)=C6CC)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.

What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin?

The InChIKey is JVGVGMRIUZUZMZ-FTIJRSJSSA-N. The full InChI is InChI=1S/C78H90N8/c1-17-45-49(21-5)67-41-71-53(25-9)57(29-13)75(83-71)61(76-58(30-14)54(26-10)72(84-76)42-68-50(22-6)46(18-2)64(80-68)39-63(45)79-67)37-35-33-34-36-38-62-77-59(31-15)55(27-11)73(85-77)43-69-51(23-7)47(19-3)65(81-69)40-66-48(20-4)52(24-8)70(82-66)44-74-56(28-12)60(32-16)78(62)86-74/h39-44,79,81,83,86H,17-32H2,1-16H3/b63-39-,64-39-,65-40-,66-40-,67-41-,68-42-,69-43-,70-44-,71-41-,72-42-,73-43-,74-44-,75-61-,76-61-,77-62-,78-62-.

What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin?

2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin has a molecular weight of 1139.63 g/mol, XLogP of 19.77, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 177485733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).