[4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate

C172H121N3O9 — CID 139978971

About [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate

[4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate (PubChem CID 139978971) has the molecular formula C172H121N3O9 and a molecular weight of 2373.87 g/mol. Its IUPAC name is [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate
• PubChem CID: 139978971
• Molecular Formula: C172H121N3O9
• Molecular Weight: 2373.87 g/mol
• Exact Mass: 2371.91
• IUPAC Name: [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate
• SMILES: COc1ccc(-c2ccc(N(c3ccc(-c4ccc(C(=O)Oc5ccc(C(c6ccc(OC(=O)c7ccc(-c8ccc(N(c9ccc(-c%10ccc(OC)cc%10)cc9)c9ccc%10c(c9)C(c9ccccc9)(c9ccccc9)c9ccccc9-%10)cc8)cc7)cc6)c6ccc(OC(=O)c7ccc(-c8ccc(N(c9ccc(-c%10ccc(OC)cc%10)cc9)c9ccc%10c(c9)C(c9ccccc9)(c9ccccc9)c9ccccc9-%10)cc8)cc7)cc6)cc5)cc4)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C172H121N3O9/c1-179-148-97-70-124(71-98-148)121-64-88-142(89-65-121)173(145-94-109-157-154-40-22-25-43-160(154)170(163(157)112-145,133-28-10-4-11-29-133)134-30-12-5-13-31-134)139-82-58-118(59-83-139)115-46-52-130(53-47-115)167(176)182-151-103-76-127(77-104-151)166(128-78-105-152(106-79-128)183-168(177)131-54-48-116(49-55-131)119-60-84-140(85-61-119)174(143-90-66-122(67-91-143)125-72-99-149(180-2)100-73-125)146-95-110-158-155-41-23-26-44-161(155)171(164(158)113-146,135-32-14-6-15-33-135)136-34-16-7-17-35-136)129-80-107-153(108-81-129)184-169(178)132-56-50-117(51-57-132)120-62-86-141(87-63-120)175(144-92-68-123(69-93-144)126-74-101-150(181-3)102-75-126)147-96-111-159-156-42-24-27-45-162(156)172(165(159)114-147,137-36-18-8-19-37-137)138-38-20-9-21-39-138/h4-114,166H,1-3H3
• InChIKey: GXTRIQFKLQEJCR-UHFFFAOYSA-N
• XLogP: 42.05
• TPSA: 116.31 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2373.87
LogP ≤ 5	42.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate?

The IUPAC name of [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate (CID 139978971) is [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate.

What is the SMILES notation for [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate?

The canonical SMILES for [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate is COc1ccc(-c2ccc(N(c3ccc(-c4ccc(C(=O)Oc5ccc(C(c6ccc(OC(=O)c7ccc(-c8ccc(N(c9ccc(-c%10ccc(OC)cc%10)cc9)c9ccc%10c(c9)C(c9ccccc9)(c9ccccc9)c9ccccc9-%10)cc8)cc7)cc6)c6ccc(OC(=O)c7ccc(-c8ccc(N(c9ccc(-c%10ccc(OC)cc%10)cc9)c9ccc%10c(c9)C(c9ccccc9)(c9ccccc9)c9ccccc9-%10)cc8)cc7)cc6)cc5)cc4)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc2)cc1.

What is the InChIKey of [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate?

The InChIKey is GXTRIQFKLQEJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C172H121N3O9/c1-179-148-97-70-124(71-98-148)121-64-88-142(89-65-121)173(145-94-109-157-154-40-22-25-43-160(154)170(163(157)112-145,133-28-10-4-11-29-133)134-30-12-5-13-31-134)139-82-58-118(59-83-139)115-46-52-130(53-47-115)167(176)182-151-103-76-127(77-104-151)166(128-78-105-152(106-79-128)183-168(177)131-54-48-116(49-55-131)119-60-84-140(85-61-119)174(143-90-66-122(67-91-143)125-72-99-149(180-2)100-73-125)146-95-110-158-155-41-23-26-44-161(155)171(164(158)113-146,135-32-14-6-15-33-135)136-34-16-7-17-35-136)129-80-107-153(108-81-129)184-169(178)132-56-50-117(51-57-132)120-62-86-141(87-63-120)175(144-92-68-123(69-93-144)126-74-101-150(181-3)102-75-126)147-96-111-159-156-42-24-27-45-162(156)172(165(159)114-147,137-36-18-8-19-37-137)138-38-20-9-21-39-138/h4-114,166H,1-3H3.

What are the key properties of [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate?

[4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate has a molecular weight of 2373.87 g/mol, XLogP of 42.05, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate is sourced from PubChem (CID 139978971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).