[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

C118H91N3O6 — CID 139978957

IUPAC[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
SMILESCc1ccc2c(c1)C(C)(C)c1cc(N(c3cccc(C(=O)Oc4ccc(C(c5ccc(OC(=O)c6cccc(N(c7ccc8c(c7)C(C)(C)c7cc(C)ccc7-8)c7ccc8ccccc8c7)c6)cc5)c5ccc(OC(=O)c6cccc(N(c7ccc8c(c7)C(C)(C)c7cc(C)ccc7-8)c7ccc8ccccc8c7)c6)cc5)cc4)c3)c3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C118H91N3O6/c1-73-31-55-100-103-58-46-94(70-109(103)116(4,5)106(100)61-73)119(91-43-34-76-19-10-13-22-82(76)64-91)88-28-16-25-85(67-88)113(122)125-97-49-37-79(38-50-97)112(80-39-51-98(52-40-80)126-114(123)86-26-17-29-89(68-86)120(92-44-35-77-20-11-14-23-83(77)65-92)95-47-59-104-101-56-32-74(2)62-107(101)117(6,7)110(104)71-95)81-41-53-99(54-42-81)127-115(124)87-27-18-30-90(69-87)121(93-45-36-78-21-12-15-24-84(78)66-93)96-48-60-105-102-57-33-75(3)63-108(102)118(8,9)111(105)72-96/h10-72,112H,1-9H3
InChIKeyIFCLJGVDVGBSAH-UHFFFAOYSA-N
MW1647.04 g/mol
LogP30.24
Rot. Bonds18

About [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

[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 (PubChem CID 139978957) has the molecular formula C118H91N3O6 and a molecular weight of 1647.04 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139978957
Molecular FormulaC118H91N3O6
Molecular Weight1647.04 g/mol
Exact Mass1645.69
IUPAC Name[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
SMILESCc1ccc2c(c1)C(C)(C)c1cc(N(c3cccc(C(=O)Oc4ccc(C(c5ccc(OC(=O)c6cccc(N(c7ccc8c(c7)C(C)(C)c7cc(C)ccc7-8)c7ccc8ccccc8c7)c6)cc5)c5ccc(OC(=O)c6cccc(N(c7ccc8c(c7)C(C)(C)c7cc(C)ccc7-8)c7ccc8ccccc8c7)c6)cc5)cc4)c3)c3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C118H91N3O6/c1-73-31-55-100-103-58-46-94(70-109(103)116(4,5)106(100)61-73)119(91-43-34-76-19-10-13-22-82(76)64-91)88-28-16-25-85(67-88)113(122)125-97-49-37-79(38-50-97)112(80-39-51-98(52-40-80)126-114(123)86-26-17-29-89(68-86)120(92-44-35-77-20-11-14-23-83(77)65-92)95-47-59-104-101-56-32-74(2)62-107(101)117(6,7)110(104)71-95)81-41-53-99(54-42-81)127-115(124)87-27-18-30-90(69-87)121(93-45-36-78-21-12-15-24-84(78)66-93)96-48-60-105-102-57-33-75(3)63-108(102)118(8,9)111(105)72-96/h10-72,112H,1-9H3
InChIKeyIFCLJGVDVGBSAH-UHFFFAOYSA-N
XLogP30.24
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001647.04
LogP ≤ 530.24
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'}

Analyze [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 with MolForge

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Related Compounds

[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
7,9,9-trimethyl-N,N-dinaphthalen-2-ylfluoren-2-amine
CID 70902516
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-(6-methylnaphthalen-2-yl)fluoren-2-amine
CID 146644241
9,9-dimethyl-N-(3-methylphenyl)-N-naphthalen-2-yl-7-(4-phenylphenyl)fluoren-2-amine
CID 118428412
7-[(E)-2-[7-[(E)-2-[9,9-dimethyl-7-(3-methyl-N-naphthalen-2-ylanilino)fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N-(3-methylphenyl)-N-naphthalen-2-ylfluoren-2-amine
CID 59246107
4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
CID 139978978
[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
N-(9,9-dimethylfluoren-2-yl)-7,9,9-trimethyl-N-(7,9,9-trimethylfluoren-2-yl)fluoren-2-amine
CID 151367226
9,9-dimethyl-7-[(E)-2-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 89067733
1-[bis(4-methylphenyl)methyl]-3-[2-[2-[3-[bis(4-methylphenyl)methyl]phenyl]phenyl]phenyl]benzene;2-N,7-N-bis(3-methylphenyl)-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine;2-N',7-N'-dinaphthalen-1-yl-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine;N-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 159741089
N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-phenylphenyl]phenyl]-N-naphthalen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 177287831

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc2c(c1)C(C)(C)c1cc(N(c3cccc(C(=O)Oc4ccc(C(c5ccc(OC(=O)c6cccc(N(c7ccc8c(c7)C(C)(C)c7cc(C)ccc7-8)c7ccc8ccccc8c7)c6)cc5)c5ccc(OC(=O)c6cccc(N(c7ccc8c(c7)C(C)(C)c7cc(C)ccc7-8)c7ccc8ccccc8c7)c6)cc5)cc4)c3)c3ccc4ccccc4c3)ccc1-2.
What is the InChIKey of [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?
The InChIKey is IFCLJGVDVGBSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H91N3O6/c1-73-31-55-100-103-58-46-94(70-109(103)116(4,5)106(100)61-73)119(91-43-34-76-19-10-13-22-82(76)64-91)88-28-16-25-85(67-88)113(122)125-97-49-37-79(38-50-97)112(80-39-51-98(52-40-80)126-114(123)86-26-17-29-89(68-86)120(92-44-35-77-20-11-14-23-83(77)65-92)95-47-59-104-101-56-32-74(2)62-107(101)117(6,7)110(104)71-95)81-41-53-99(54-42-81)127-115(124)87-27-18-30-90(69-87)121(93-45-36-78-21-12-15-24-84(78)66-93)96-48-60-105-102-57-33-75(3)63-108(102)118(8,9)111(105)72-96/h10-72,112H,1-9H3.
What are the key properties of [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?
[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 has a molecular weight of 1647.04 g/mol, XLogP of 30.24, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139978957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).