5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine

C121H80N4O4S4 — CID 153299520

About 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine (PubChem CID 153299520) has the molecular formula C121H80N4O4S4 and a molecular weight of 1782.26 g/mol. Its IUPAC name is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine.

Molecular Properties

• Compound Name: 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine
• PubChem CID: 153299520
• Molecular Formula: C121H80N4O4S4
• Molecular Weight: 1782.26 g/mol
• Exact Mass: 1780.51
• IUPAC Name: 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1
• InChI: InChI=1S/C121H80N4O4S4/c1-5-9-65-126-89-49-41-77-69-85(45-37-81(77)73-89)117(97-29-17-13-25-93(97)113-101(117)33-21-61-122-113)105-53-57-109(130-105)121(110-58-54-106(131-110)118(98-30-18-14-26-94(98)114-102(118)34-22-62-123-114)86-46-38-82-74-90(127-66-10-6-2)50-42-78(82)70-86,111-59-55-107(132-111)119(99-31-19-15-27-95(99)115-103(119)35-23-63-124-115)87-47-39-83-75-91(128-67-11-7-3)51-43-79(83)71-87)112-60-56-108(133-112)120(100-32-20-16-28-96(100)116-104(120)36-24-64-125-116)88-48-40-84-76-92(129-68-12-8-4)52-44-80(84)72-88/h13-64,69-76H,65-68H2,1-4H3
• InChIKey: VTSARWNYOALZST-UHFFFAOYSA-N
• XLogP: 27.57
• TPSA: 88.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.26
LogP ≤ 5	27.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine?

The IUPAC name of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine (CID 153299520) is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine.

What is the SMILES notation for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine?

The canonical SMILES for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine is CC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1.

What is the InChIKey of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine?

The InChIKey is VTSARWNYOALZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H80N4O4S4/c1-5-9-65-126-89-49-41-77-69-85(45-37-81(77)73-89)117(97-29-17-13-25-93(97)113-101(117)33-21-61-122-113)105-53-57-109(130-105)121(110-58-54-106(131-110)118(98-30-18-14-26-94(98)114-102(118)34-22-62-123-114)86-46-38-82-74-90(127-66-10-6-2)50-42-78(82)70-86,111-59-55-107(132-111)119(99-31-19-15-27-95(99)115-103(119)35-23-63-124-115)87-47-39-83-75-91(128-67-11-7-3)51-43-79(83)71-87)112-60-56-108(133-112)120(100-32-20-16-28-96(100)116-104(120)36-24-64-125-116)88-48-40-84-76-92(129-68-12-8-4)52-44-80(84)72-88/h13-64,69-76H,65-68H2,1-4H3.

What are the key properties of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine?

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine has a molecular weight of 1782.26 g/mol, XLogP of 27.57, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[5-[tris[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine is sourced from PubChem (CID 153299520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).