[4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate

C136H101N3O6 — CID 139978789

About [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate

[4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate (PubChem CID 139978789) has the molecular formula C136H101N3O6 and a molecular weight of 1873.32 g/mol. Its IUPAC name is [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate
• PubChem CID: 139978789
• Molecular Formula: C136H101N3O6
• Molecular Weight: 1873.32 g/mol
• Exact Mass: 1871.77
• IUPAC Name: [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate
• SMILES: CC(C)c1ccc(C(c2ccc(OC(=O)c3ccc(Nc4ccc5c(ccc6ccccc65)c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2)(c2ccc(OC(=O)c3ccc(Nc4ccc5c(ccc6ccccc65)c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2)c2ccc(OC(=O)c3ccc(Nc4ccc5c(ccc6ccccc65)c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2)cc1
• InChI: InChI=1S/C136H101N3O6/c1-82(2)83-33-47-93(48-34-83)136(94-49-61-100(62-50-94)143-130(140)87-35-55-97(56-36-87)137-124-76-73-106-103-24-12-9-21-84(103)41-70-115(106)127(124)90-44-67-112-109-27-15-18-30-118(109)133(3,4)121(112)79-90,95-51-63-101(64-52-95)144-131(141)88-37-57-98(58-38-88)138-125-77-74-107-104-25-13-10-22-85(104)42-71-116(107)128(125)91-45-68-113-110-28-16-19-31-119(110)134(5,6)122(113)80-91)96-53-65-102(66-54-96)145-132(142)89-39-59-99(60-40-89)139-126-78-75-108-105-26-14-11-23-86(105)43-72-117(108)129(126)92-46-69-114-111-29-17-20-32-120(111)135(7,8)123(114)81-92/h9-82,137-139H,1-8H3
• InChIKey: MJUDJOSSRNRKKK-UHFFFAOYSA-N
• XLogP: 34.92
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1873.32
LogP ≤ 5	34.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate?

The IUPAC name of [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate (CID 139978789) is [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate.

What is the SMILES notation for [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate?

The canonical SMILES for [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate is CC(C)c1ccc(C(c2ccc(OC(=O)c3ccc(Nc4ccc5c(ccc6ccccc65)c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2)(c2ccc(OC(=O)c3ccc(Nc4ccc5c(ccc6ccccc65)c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2)c2ccc(OC(=O)c3ccc(Nc4ccc5c(ccc6ccccc65)c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc2)cc1.

What is the InChIKey of [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate?

The InChIKey is MJUDJOSSRNRKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H101N3O6/c1-82(2)83-33-47-93(48-34-83)136(94-49-61-100(62-50-94)143-130(140)87-35-55-97(56-36-87)137-124-76-73-106-103-24-12-9-21-84(103)41-70-115(106)127(124)90-44-67-112-109-27-15-18-30-118(109)133(3,4)121(112)79-90,95-51-63-101(64-52-95)144-131(141)88-37-57-98(58-38-88)138-125-77-74-107-104-25-13-10-22-85(104)42-71-116(107)128(125)91-45-68-113-110-28-16-19-31-119(110)134(5,6)122(113)80-91)96-53-65-102(66-54-96)145-132(142)89-39-59-99(60-40-89)139-126-78-75-108-105-26-14-11-23-86(105)43-72-117(108)129(126)92-46-69-114-111-29-17-20-32-120(111)135(7,8)123(114)81-92/h9-82,137-139H,1-8H3.

What are the key properties of [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate?

[4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate has a molecular weight of 1873.32 g/mol, XLogP of 34.92, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[4-[4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoyl]oxyphenyl]-(4-propan-2-ylphenyl)methyl]phenyl] 4-[[1-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]amino]benzoate is sourced from PubChem (CID 139978789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).