2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene

C141H92O4S4 — CID 153299395

About 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene

2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene (PubChem CID 153299395) has the molecular formula C141H92O4S4 and a molecular weight of 1978.55 g/mol. Its IUPAC name is 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene.

Molecular Properties

• Compound Name: 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene
• PubChem CID: 153299395
• Molecular Formula: C141H92O4S4
• Molecular Weight: 1978.55 g/mol
• Exact Mass: 1976.59
• IUPAC Name: 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7c6ccc6ccccc76)s5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7c6ccc6ccccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7c6ccc6ccccc76)s5)s4)c4ccccc4-c4c3ccc3ccccc43)ccc2c1
• InChI: InChI=1S/C141H92O4S4/c1-5-9-77-142-105-61-49-93-81-101(57-45-97(93)85-105)137(117-41-25-21-37-113(117)133-109-33-17-13-29-89(109)53-65-121(133)137)125-69-73-129(146-125)141(130-74-70-126(147-130)138(102-58-46-98-86-106(143-78-10-6-2)62-50-94(98)82-102)118-42-26-22-38-114(118)134-110-34-18-14-30-90(110)54-66-122(134)138,131-75-71-127(148-131)139(103-59-47-99-87-107(144-79-11-7-3)63-51-95(99)83-103)119-43-27-23-39-115(119)135-111-35-19-15-31-91(111)55-67-123(135)139)132-76-72-128(149-132)140(104-60-48-100-88-108(145-80-12-8-4)64-52-96(100)84-104)120-44-28-24-40-116(120)136-112-36-20-16-32-92(112)56-68-124(136)140/h13-76,81-88H,77-80H2,1-4H3
• InChIKey: UWMUXLADWHUHBG-UHFFFAOYSA-N
• XLogP: 34.60
• TPSA: 36.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1978.55
LogP ≤ 5	34.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene?

The IUPAC name of 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene (CID 153299395) is 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene.

What is the SMILES notation for 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene?

The canonical SMILES for 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene is CC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7c6ccc6ccccc76)s5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7c6ccc6ccccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7c6ccc6ccccc76)s5)s4)c4ccccc4-c4c3ccc3ccccc43)ccc2c1.

What is the InChIKey of 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene?

The InChIKey is UWMUXLADWHUHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H92O4S4/c1-5-9-77-142-105-61-49-93-81-101(57-45-97(93)85-105)137(117-41-25-21-37-113(117)133-109-33-17-13-29-89(109)53-65-121(133)137)125-69-73-129(146-125)141(130-74-70-126(147-130)138(102-58-46-98-86-106(143-78-10-6-2)62-50-94(98)82-102)118-42-26-22-38-114(118)134-110-34-18-14-30-90(110)54-66-122(134)138,131-75-71-127(148-131)139(103-59-47-99-87-107(144-79-11-7-3)63-51-95(99)83-103)119-43-27-23-39-115(119)135-111-35-19-15-31-91(111)55-67-123(135)139)132-76-72-128(149-132)140(104-60-48-100-88-108(145-80-12-8-4)64-52-96(100)84-104)120-44-28-24-40-116(120)136-112-36-20-16-32-92(112)56-68-124(136)140/h13-76,81-88H,77-80H2,1-4H3.

What are the key properties of 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene?

2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene has a molecular weight of 1978.55 g/mol, XLogP of 34.60, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene is sourced from PubChem (CID 153299395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).