1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene

C157H92O4 — CID 174261026

About 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene

1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene (PubChem CID 174261026) has the molecular formula C157H92O4 and a molecular weight of 2042.46 g/mol. Its IUPAC name is 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene.

Molecular Properties

• Compound Name: 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene
• PubChem CID: 174261026
• Molecular Formula: C157H92O4
• Molecular Weight: 2042.46 g/mol
• Exact Mass: 2040.70
• IUPAC Name: 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene
• SMILES: C#CCOc1ccc2c(c1)/C(=C\c1ccc3ccc4cccc5ccc1c3c45)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)/C(=C/c5ccc7ccc8cccc9ccc5c7c89)c5cc(OCC#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)/C(=C/c5ccc7ccc8cccc9ccc5c7c89)c5cc(OCC#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)/C(=C/c5ccc7ccc8cccc9ccc5c7c89)c5cc(OCC#C)ccc5-6)cc4)cc3)ccc1-2
• InChI: InChI=1S/C157H92O4/c1-5-77-158-121-61-73-133-129-69-49-109(81-137(129)141(145(133)89-121)85-113-33-29-105-25-21-97-13-9-17-101-45-65-125(113)153(105)149(97)101)93-37-53-117(54-38-93)157(118-55-39-94(40-56-118)110-50-70-130-134-74-62-122(159-78-6-2)90-146(134)142(138(130)82-110)86-114-34-30-106-26-22-98-14-10-18-102-46-66-126(114)154(106)150(98)102,119-57-41-95(42-58-119)111-51-71-131-135-75-63-123(160-79-7-3)91-147(135)143(139(131)83-111)87-115-35-31-107-27-23-99-15-11-19-103-47-67-127(115)155(107)151(99)103)120-59-43-96(44-60-120)112-52-72-132-136-76-64-124(161-80-8-4)92-148(136)144(140(132)84-112)88-116-36-32-108-28-24-100-16-12-20-104-48-68-128(116)156(108)152(100)104/h1-4,9-76,81-92H,77-80H2/b141-85-,142-86-,143-87-,144-88-
• InChIKey: DBJWOCRFPYJNFO-IUAFPHTKSA-N
• XLogP: 38.65
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2042.46
LogP ≤ 5	38.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene?

The IUPAC name of 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene (CID 174261026) is 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene.

What is the SMILES notation for 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene?

The canonical SMILES for 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene is C#CCOc1ccc2c(c1)/C(=C\c1ccc3ccc4cccc5ccc1c3c45)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)/C(=C/c5ccc7ccc8cccc9ccc5c7c89)c5cc(OCC#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)/C(=C/c5ccc7ccc8cccc9ccc5c7c89)c5cc(OCC#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)/C(=C/c5ccc7ccc8cccc9ccc5c7c89)c5cc(OCC#C)ccc5-6)cc4)cc3)ccc1-2.

What is the InChIKey of 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene?

The InChIKey is DBJWOCRFPYJNFO-IUAFPHTKSA-N. The full InChI is InChI=1S/C157H92O4/c1-5-77-158-121-61-73-133-129-69-49-109(81-137(129)141(145(133)89-121)85-113-33-29-105-25-21-97-13-9-17-101-45-65-125(113)153(105)149(97)101)93-37-53-117(54-38-93)157(118-55-39-94(40-56-118)110-50-70-130-134-74-62-122(159-78-6-2)90-146(134)142(138(130)82-110)86-114-34-30-106-26-22-98-14-10-18-102-46-66-126(114)154(106)150(98)102,119-57-41-95(42-58-119)111-51-71-131-135-75-63-123(160-79-7-3)91-147(135)143(139(131)83-111)87-115-35-31-107-27-23-99-15-11-19-103-47-67-127(115)155(107)151(99)103)120-59-43-96(44-60-120)112-52-72-132-136-76-64-124(161-80-8-4)92-148(136)144(140(132)84-112)88-116-36-32-108-28-24-100-16-12-20-104-48-68-128(116)156(108)152(100)104/h1-4,9-76,81-92H,77-80H2/b141-85-,142-86-,143-87-,144-88-.

What are the key properties of 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene?

1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene has a molecular weight of 2042.46 g/mol, XLogP of 38.65, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene is sourced from PubChem (CID 174261026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).