2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin

C63H57N5 — CID 177491454

About 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin (PubChem CID 177491454) has the molecular formula C63H57N5 and a molecular weight of 884.18 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin
• PubChem CID: 177491454
• Molecular Formula: C63H57N5
• Molecular Weight: 884.18 g/mol
• Exact Mass: 883.46
• IUPAC Name: 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin
• SMILES: CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C#CC#Cc5c6ccccc6c(C#CC#Cc6ccncc6)c6ccccc56)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
• InChI: InChI=1S/C63H57N5/c1-9-41-43(11-3)58-38-60-45(13-5)47(15-7)62(67-60)55(63-48(16-8)46(14-6)61(68-63)39-59-44(12-4)42(10-2)57(66-59)37-56(41)65-58)32-24-23-31-54-52-29-21-19-27-50(52)49(51-28-20-22-30-53(51)54)26-18-17-25-40-33-35-64-36-34-40/h19-22,27-30,33-39,65,67H,9-16H2,1-8H3/b56-37-,57-37-,58-38-,59-39-,60-38-,61-39-,62-55-,63-55-
• InChIKey: JMRARXZOCZGDJG-LCOKZQCJSA-N
• XLogP: 14.53
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.18
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin?

The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin (CID 177491454) is 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin.

What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin?

The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin is CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C#CC#Cc5c6ccccc6c(C#CC#Cc6ccncc6)c6ccccc56)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-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin?

The InChIKey is JMRARXZOCZGDJG-LCOKZQCJSA-N. The full InChI is InChI=1S/C63H57N5/c1-9-41-43(11-3)58-38-60-45(13-5)47(15-7)62(67-60)55(63-48(16-8)46(14-6)61(68-63)39-59-44(12-4)42(10-2)57(66-59)37-56(41)65-58)32-24-23-31-54-52-29-21-19-27-50(52)49(51-28-20-22-30-53(51)54)26-18-17-25-40-33-35-64-36-34-40/h19-22,27-30,33-39,65,67H,9-16H2,1-8H3/b56-37-,57-37-,58-38-,59-39-,60-38-,61-39-,62-55-,63-55-.

What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin?

2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin has a molecular weight of 884.18 g/mol, XLogP of 14.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 177491454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).