cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate

C74H85CsN2O6 — CID 162115444

IUPACcesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate
SMILESCOCCOCCOCCOc1ccc(C2(C)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)[O-].Cc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1.[Cs+]
InChIInChI=1S/C44H52N2.C30H34O6.Cs/c1-29-13-17-37(18-14-29)45(41-31(3)25-35(26-32(41)4)43(7,8)9)39-21-23-40(24-22-39)46(38-19-15-30(2)16-20-38)42-33(5)27-36(28-34(42)6)44(10,11)12;1-20-5-8-23-24-9-6-21(2)18-27(24)30(3,26(23)17-20)22-7-10-28(25(19-22)29(31)32)36-16-15-35-14-13-34-12-11-33-4;/h13-28H,1-12H3;5-10,17-19H,11-16H2,1-4H3,(H,31,32);/q;;+1/p-1
InChIKeyZGRXIBQIBYMNHU-UHFFFAOYSA-M
MW1231.41 g/mol
LogP14.14
Rot. Bonds18

About cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate

cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate (PubChem CID 162115444) has the molecular formula C74H85CsN2O6 and a molecular weight of 1231.41 g/mol. Its IUPAC name is cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate.

Molecular Properties

Compound Namecesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate
PubChem CID162115444
Molecular FormulaC74H85CsN2O6
Molecular Weight1231.41 g/mol
Exact Mass1230.55
IUPAC Namecesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate
SMILESCOCCOCCOCCOc1ccc(C2(C)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)[O-].Cc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1.[Cs+]
InChIInChI=1S/C44H52N2.C30H34O6.Cs/c1-29-13-17-37(18-14-29)45(41-31(3)25-35(26-32(41)4)43(7,8)9)39-21-23-40(24-22-39)46(38-19-15-30(2)16-20-38)42-33(5)27-36(28-34(42)6)44(10,11)12;1-20-5-8-23-24-9-6-21(2)18-27(24)30(3,26(23)17-20)22-7-10-28(25(19-22)29(31)32)36-16-15-35-14-13-34-12-11-33-4;/h13-28H,1-12H3;5-10,17-19H,11-16H2,1-4H3,(H,31,32);/q;;+1/p-1
InChIKeyZGRXIBQIBYMNHU-UHFFFAOYSA-M
XLogP14.14
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.41
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate?
The IUPAC name of cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate (CID 162115444) is cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate.
What is the SMILES notation for cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate?
The canonical SMILES for cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate is COCCOCCOCCOc1ccc(C2(C)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)[O-].Cc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1.[Cs+].
What is the InChIKey of cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate?
The InChIKey is ZGRXIBQIBYMNHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H52N2.C30H34O6.Cs/c1-29-13-17-37(18-14-29)45(41-31(3)25-35(26-32(41)4)43(7,8)9)39-21-23-40(24-22-39)46(38-19-15-30(2)16-20-38)42-33(5)27-36(28-34(42)6)44(10,11)12;1-20-5-8-23-24-9-6-21(2)18-27(24)30(3,26(23)17-20)22-7-10-28(25(19-22)29(31)32)36-16-15-35-14-13-34-12-11-33-4;/h13-28H,1-12H3;5-10,17-19H,11-16H2,1-4H3,(H,31,32);/q;;+1/p-1.
What are the key properties of cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate?
cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate has a molecular weight of 1231.41 g/mol, XLogP of 14.14, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate is sourced from PubChem (CID 162115444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).