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

C103H79N3O6 — CID 139978898

IUPAC[4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C(=O)Oc4ccc(C(c5ccc(OC(=O)c6ccc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)c5ccc(OC(=O)c6ccc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)cc4)cc3)cc21
InChIInChI=1S/C103H79N3O6/c1-101(2)91-31-19-16-28-85(91)88-61-52-79(64-94(88)101)104(73-22-10-7-11-23-73)76-46-34-70(35-47-76)98(107)110-82-55-40-67(41-56-82)97(68-42-57-83(58-43-68)111-99(108)71-36-48-77(49-37-71)105(74-24-12-8-13-25-74)80-53-62-89-86-29-17-20-32-92(86)102(3,4)95(89)65-80)69-44-59-84(60-45-69)112-100(109)72-38-50-78(51-39-72)106(75-26-14-9-15-27-75)81-54-63-90-87-30-18-21-33-93(87)103(5,6)96(90)66-81/h7-66,97H,1-6H3
InChIKeyJBXZOFMGZQNPPZ-UHFFFAOYSA-N
MW1454.78 g/mol
LogP25.85
Rot. Bonds18

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

[4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate (PubChem CID 139978898) has the molecular formula C103H79N3O6 and a molecular weight of 1454.78 g/mol. Its IUPAC name is [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate.

Molecular Properties

Compound Name[4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate
PubChem CID139978898
Molecular FormulaC103H79N3O6
Molecular Weight1454.78 g/mol
Exact Mass1453.60
IUPAC Name[4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C(=O)Oc4ccc(C(c5ccc(OC(=O)c6ccc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)c5ccc(OC(=O)c6ccc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)cc4)cc3)cc21
InChIInChI=1S/C103H79N3O6/c1-101(2)91-31-19-16-28-85(91)88-61-52-79(64-94(88)101)104(73-22-10-7-11-23-73)76-46-34-70(35-47-76)98(107)110-82-55-40-67(41-56-82)97(68-42-57-83(58-43-68)111-99(108)71-36-48-77(49-37-71)105(74-24-12-8-13-25-74)80-53-62-89-86-29-17-20-32-92(86)102(3,4)95(89)65-80)69-44-59-84(60-45-69)112-100(109)72-38-50-78(51-39-72)106(75-26-14-9-15-27-75)81-54-63-90-87-30-18-21-33-93(87)103(5,6)96(90)66-81/h7-66,97H,1-6H3
InChIKeyJBXZOFMGZQNPPZ-UHFFFAOYSA-N
XLogP25.85
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001454.78
LogP ≤ 525.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[bis[4-[3-[naphthalen-2-yl-(7,9,9-trimethylfluoren-2-yl)amino]benzoyl]oxyphenyl]methyl]phenyl] 3-[naphthalen-2-yl-(7,9,9-trimethylfluoren-2-yl)amino]benzoate
CID 139978957
4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid
CID 142737900
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-phenoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 153431611
1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 89094804
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate
CID 132596705
10,10,20,20,21,21-hexamethyl-N,N-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-amine
CID 163520415

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate?
The IUPAC name of [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate (CID 139978898) is [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate.
What is the SMILES notation for [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate?
The canonical SMILES for [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C(=O)Oc4ccc(C(c5ccc(OC(=O)c6ccc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)c5ccc(OC(=O)c6ccc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)cc4)cc3)cc21.
What is the InChIKey of [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate?
The InChIKey is JBXZOFMGZQNPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H79N3O6/c1-101(2)91-31-19-16-28-85(91)88-61-52-79(64-94(88)101)104(73-22-10-7-11-23-73)76-46-34-70(35-47-76)98(107)110-82-55-40-67(41-56-82)97(68-42-57-83(58-43-68)111-99(108)71-36-48-77(49-37-71)105(74-24-12-8-13-25-74)80-53-62-89-86-29-17-20-32-92(86)102(3,4)95(89)65-80)69-44-59-84(60-45-69)112-100(109)72-38-50-78(51-39-72)106(75-26-14-9-15-27-75)81-54-63-90-87-30-18-21-33-93(87)103(5,6)96(90)66-81/h7-66,97H,1-6H3.
What are the key properties of [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate?
[4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate has a molecular weight of 1454.78 g/mol, XLogP of 25.85, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate is sourced from PubChem (CID 139978898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).