but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine

C75H47N — CID 159609670

About but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine

but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine (PubChem CID 159609670) has the molecular formula C75H47N and a molecular weight of 962.21 g/mol. Its IUPAC name is but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine.

Molecular Properties

• Compound Name: but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine
• PubChem CID: 159609670
• Molecular Formula: C75H47N
• Molecular Weight: 962.21 g/mol
• Exact Mass: 961.37
• IUPAC Name: but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine
• SMILES: CC#CC.c1ccc(-c2cc(-c3ccc4cc5c6c(-c7ccc8ccccc8c7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccc8ccccc8c7)c6c6cccc(c4c3)c65)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C71H41N.C4H6/c1-3-17-44(18-4-1)63-39-52(40-64(72-63)45-19-5-2-6-20-45)48-31-32-49-38-61-68-56(59(49)37-48)26-14-28-58(68)70-65(50-33-29-42-15-7-9-21-46(42)35-50)62-41-60-54-24-12-11-23-53(54)55-25-13-27-57(67(55)60)69(62)66(71(61)70)51-34-30-43-16-8-10-22-47(43)36-51;1-3-4-2/h1-41H;1-2H3
• InChIKey: MMNDYFSNYJMLNZ-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.21
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine?

The IUPAC name of but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine (CID 159609670) is but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine.

What is the SMILES notation for but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine?

The canonical SMILES for but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine is CC#CC.c1ccc(-c2cc(-c3ccc4cc5c6c(-c7ccc8ccccc8c7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccc8ccccc8c7)c6c6cccc(c4c3)c65)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine?

The InChIKey is MMNDYFSNYJMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H41N.C4H6/c1-3-17-44(18-4-1)63-39-52(40-64(72-63)45-19-5-2-6-20-45)48-31-32-49-38-61-68-56(59(49)37-48)26-14-28-58(68)70-65(50-33-29-42-15-7-9-21-46(42)35-50)62-41-60-54-24-12-11-23-53(54)55-25-13-27-57(67(55)60)69(62)66(71(61)70)51-34-30-43-16-8-10-22-47(43)36-51;1-3-4-2/h1-41H;1-2H3.

What are the key properties of but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine?

but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine has a molecular weight of 962.21 g/mol, XLogP of 20.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yne;4-(3,19-dinaphthalen-2-yl-28-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl)-2,6-diphenylpyridine is sourced from PubChem (CID 159609670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).