heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate

C118H91Cs7N2O17S — CID 161295306

IUPACheptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C(=O)[O-])cc2)cc1.Cc1ccc2c(c1)C(=O)c1cc(C)c(C(=O)[O-])cc1-2.Cc1ccc2c(c1)C(C(=O)[O-])c1cc(C)c3ccccc3c1-2.Cc1ccc2c(c1)Cc1cc(C)c(C(=O)[O-])cc1-2.Cc1ccc2c(c1)Nc1cc(C)c(C(=O)[O-])cc1O2.Cc1ccc2c(c1)oc1cc(C)c(C(=O)[O-])cc12.Cc1ccc2c(c1)sc1cc(C)c(C(=O)[O-])cc12.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
InChIInChI=1S/C21H19NO2.C20H16O2.C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.7Cs/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;1-11-7-8-15-16(9-11)19(20(21)22)17-10-12(2)13-5-3-4-6-14(13)18(15)17;1-8-3-4-10-12-7-11(16(18)19)9(2)6-14(12)15(17)13(10)5-8;1-9-3-4-13-11(5-9)7-12-6-10(2)14(16(17)18)8-15(12)13;1-8-3-4-13-11(5-8)16-12-6-9(2)10(15(17)18)7-14(12)19-13;2*1-8-3-4-10-12-7-11(15(16)17)9(2)6-14(12)18-13(10)5-8;;;;;;;/h3-14H,1-2H3,(H,23,24);3-10,19H,1-2H3,(H,21,22);3-7H,1-2H3,(H,18,19);3-6,8H,7H2,1-2H3,(H,17,18);3-7,16H,1-2H3,(H,17,18);2*3-7H,1-2H3,(H,16,17);;;;;;;/q;;;;;;;7*+1/p-7
InChIKeyVGWWHGDKVRBENO-UHFFFAOYSA-G
MW2771.42 g/mol
LogP-1.28
Rot. Bonds10

About heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate

heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate (PubChem CID 161295306) has the molecular formula C118H91Cs7N2O17S and a molecular weight of 2771.42 g/mol. Its IUPAC name is heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate.

Molecular Properties

Compound Nameheptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
PubChem CID161295306
Molecular FormulaC118H91Cs7N2O17S
Molecular Weight2771.42 g/mol
Exact Mass2769.94
IUPAC Nameheptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C(=O)[O-])cc2)cc1.Cc1ccc2c(c1)C(=O)c1cc(C)c(C(=O)[O-])cc1-2.Cc1ccc2c(c1)C(C(=O)[O-])c1cc(C)c3ccccc3c1-2.Cc1ccc2c(c1)Cc1cc(C)c(C(=O)[O-])cc1-2.Cc1ccc2c(c1)Nc1cc(C)c(C(=O)[O-])cc1O2.Cc1ccc2c(c1)oc1cc(C)c(C(=O)[O-])cc12.Cc1ccc2c(c1)sc1cc(C)c(C(=O)[O-])cc12.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
InChIInChI=1S/C21H19NO2.C20H16O2.C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.7Cs/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;1-11-7-8-15-16(9-11)19(20(21)22)17-10-12(2)13-5-3-4-6-14(13)18(15)17;1-8-3-4-10-12-7-11(16(18)19)9(2)6-14(12)15(17)13(10)5-8;1-9-3-4-13-11(5-9)7-12-6-10(2)14(16(17)18)8-15(12)13;1-8-3-4-13-11(5-8)16-12-6-9(2)10(15(17)18)7-14(12)19-13;2*1-8-3-4-10-12-7-11(15(16)17)9(2)6-14(12)18-13(10)5-8;;;;;;;/h3-14H,1-2H3,(H,23,24);3-10,19H,1-2H3,(H,21,22);3-7H,1-2H3,(H,18,19);3-6,8H,7H2,1-2H3,(H,17,18);3-7,16H,1-2H3,(H,17,18);2*3-7H,1-2H3,(H,16,17);;;;;;;/q;;;;;;;7*+1/p-7
InChIKeyVGWWHGDKVRBENO-UHFFFAOYSA-G
XLogP-1.28
TPSA335.62 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002771.42
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate with MolForge

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Related Compounds

11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-dibenzothiophen-2-yl-14-dibenzothiophen-3-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,16,18-octaene-11,17-diamine
CID 124176719
11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-dibenzothiophen-2-yl-14-dibenzothiophen-3-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 124176770
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-yldibenzofuran-4-amine
CID 132271300
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine
CID 146648459
12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine
CID 147637179
7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine
CID 155007786
10-(8-Phenoxazin-10-yl-13-oxa-28-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-23-yl)phenoxazine
CID 155359670
10-(8-Phenoxazin-10-yl-28-oxa-13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-23-yl)phenoxazine
CID 155359735
9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155362627
15-N,24-N-bis[1-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]dibenzofuran-4-yl]-15-N,24-N-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine
CID 155761175
N,N,18-tris(4-tert-butylphenyl)-1-dibenzothiophen-2-yl-13,13-dimethyl-21-oxa-7-thia-18-azadecacyclo[17.16.2.214,17.12,6.15,8.020,28.022,27.029,36.030,35.012,40]hentetraconta-2(41),3,5,8,10,12(40),14,16,19,22,24,26,28,30(35),31,33,36,38-octadecaen-33-amine
CID 156156824
(14R)-11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-dibenzothiophen-2-yl-14-dibenzothiophen-3-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 156283768

Frequently Asked Questions

What is the IUPAC name of heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The IUPAC name of heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate (CID 161295306) is heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate.
What is the SMILES notation for heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The canonical SMILES for heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(=O)[O-])cc2)cc1.Cc1ccc2c(c1)C(=O)c1cc(C)c(C(=O)[O-])cc1-2.Cc1ccc2c(c1)C(C(=O)[O-])c1cc(C)c3ccccc3c1-2.Cc1ccc2c(c1)Cc1cc(C)c(C(=O)[O-])cc1-2.Cc1ccc2c(c1)Nc1cc(C)c(C(=O)[O-])cc1O2.Cc1ccc2c(c1)oc1cc(C)c(C(=O)[O-])cc12.Cc1ccc2c(c1)sc1cc(C)c(C(=O)[O-])cc12.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].
What is the InChIKey of heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The InChIKey is VGWWHGDKVRBENO-UHFFFAOYSA-G. The full InChI is InChI=1S/C21H19NO2.C20H16O2.C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.7Cs/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;1-11-7-8-15-16(9-11)19(20(21)22)17-10-12(2)13-5-3-4-6-14(13)18(15)17;1-8-3-4-10-12-7-11(16(18)19)9(2)6-14(12)15(17)13(10)5-8;1-9-3-4-13-11(5-9)7-12-6-10(2)14(16(17)18)8-15(12)13;1-8-3-4-13-11(5-8)16-12-6-9(2)10(15(17)18)7-14(12)19-13;2*1-8-3-4-10-12-7-11(15(16)17)9(2)6-14(12)18-13(10)5-8;;;;;;;/h3-14H,1-2H3,(H,23,24);3-10,19H,1-2H3,(H,21,22);3-7H,1-2H3,(H,18,19);3-6,8H,7H2,1-2H3,(H,17,18);3-7,16H,1-2H3,(H,17,18);2*3-7H,1-2H3,(H,16,17);;;;;;;/q;;;;;;;7*+1/p-7.
What are the key properties of heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate has a molecular weight of 2771.42 g/mol, XLogP of -1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate is sourced from PubChem (CID 161295306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).