9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine

C137H118N4 — CID 59566452

About 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine

9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine (PubChem CID 59566452) has the molecular formula C137H118N4 and a molecular weight of 1820.48 g/mol. Its IUPAC name is 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine.

Molecular Properties

• Compound Name: 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
• PubChem CID: 59566452
• Molecular Formula: C137H118N4
• Molecular Weight: 1820.48 g/mol
• Exact Mass: 1818.94
• IUPAC Name: 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc(-c6cccc(-c7ccccc7)c6)cc5)cc4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc(-c6cccc(-c7ccccc7)c6)cc5)cc4)cc3)cc21
• InChI: InChI=1S/C137H118N4/c1-3-5-7-9-11-31-93-137(94-32-12-10-8-6-4-2)135-99-131(140(121-53-27-17-28-54-121)129-77-61-107(62-78-129)105-57-73-123(74-58-105)138(125-81-65-109(66-82-125)117-49-33-45-113(95-117)101-37-19-13-20-38-101)126-83-67-110(68-84-126)118-50-34-46-114(96-118)102-39-21-14-22-40-102)89-91-133(135)134-92-90-132(100-136(134)137)141(122-55-29-18-30-56-122)130-79-63-108(64-80-130)106-59-75-124(76-60-106)139(127-85-69-111(70-86-127)119-51-35-47-115(97-119)103-41-23-15-24-42-103)128-87-71-112(72-88-128)120-52-36-48-116(98-120)104-43-25-16-26-44-104/h13-30,33-92,95-100H,3-12,31-32,93-94H2,1-2H3
• InChIKey: MIGDRJCJSOQIHM-UHFFFAOYSA-N
• XLogP: 40.00
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1820.48
LogP ≤ 5	40.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine?

The IUPAC name of 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine (CID 59566452) is 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine.

What is the SMILES notation for 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine?

The canonical SMILES for 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc(-c6cccc(-c7ccccc7)c6)cc5)cc4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc(-c6cccc(-c7ccccc7)c6)cc5)cc4)cc3)cc21.

What is the InChIKey of 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine?

The InChIKey is MIGDRJCJSOQIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C137H118N4/c1-3-5-7-9-11-31-93-137(94-32-12-10-8-6-4-2)135-99-131(140(121-53-27-17-28-54-121)129-77-61-107(62-78-129)105-57-73-123(74-58-105)138(125-81-65-109(66-82-125)117-49-33-45-113(95-117)101-37-19-13-20-38-101)126-83-67-110(68-84-126)118-50-34-46-114(96-118)102-39-21-14-22-40-102)89-91-133(135)134-92-90-132(100-136(134)137)141(122-55-29-18-30-56-122)130-79-63-108(64-80-130)106-59-75-124(76-60-106)139(127-85-69-111(70-86-127)119-51-35-47-115(97-119)103-41-23-15-24-42-103)128-87-71-112(72-88-128)120-52-36-48-116(98-120)104-43-25-16-26-44-104/h13-30,33-92,95-100H,3-12,31-32,93-94H2,1-2H3.

What are the key properties of 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine?

9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine has a molecular weight of 1820.48 g/mol, XLogP of 40.00, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine is sourced from PubChem (CID 59566452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).