9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol

C44H34N2O8 — CID 170242730

IUPAC9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3c(O)c(O)c(O)c(O)c3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c(O)c(O)c(O)c(O)c23)cc1
InChIInChI=1S/C44H34N2O8/c1-4-29-45-27-11-7-8-12-28(27)46(29)22-16-13-20(14-17-22)30-32-34(38(49)42(53)40(51)36(32)47)31(35-33(30)37(48)41(52)43(54)39(35)50)21-15-18-24-23-9-5-6-10-25(23)44(2,3)26(24)19-21/h5-19,47-54H,4H2,1-3H3
InChIKeyDCSONHZKSXLVDJ-UHFFFAOYSA-N
MW718.76 g/mol
LogP9.18
Rot. Bonds4

About 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol

9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 170242730) has the molecular formula C44H34N2O8 and a molecular weight of 718.76 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

Compound Name9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
PubChem CID170242730
Molecular FormulaC44H34N2O8
Molecular Weight718.76 g/mol
Exact Mass718.23
IUPAC Name9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3c(O)c(O)c(O)c(O)c3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c(O)c(O)c(O)c(O)c23)cc1
InChIInChI=1S/C44H34N2O8/c1-4-29-45-27-11-7-8-12-28(27)46(29)22-16-13-20(14-17-22)30-32-34(38(49)42(53)40(51)36(32)47)31(35-33(30)37(48)41(52)43(54)39(35)50)21-15-18-24-23-9-5-6-10-25(23)44(2,3)26(24)19-21/h5-19,47-54H,4H2,1-3H3
InChIKeyDCSONHZKSXLVDJ-UHFFFAOYSA-N
XLogP9.18
TPSA179.66 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 59.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 166042974
2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 169072065
1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-methylbenzimidazole
CID 143828980
2-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622604
1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070693
1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828968
1-[4-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169070142
1-[4-[10-[6-[4-[9-(9,9-diphenylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]phenyl]-9,9-dimethylfluoren-4-yl]-3-phenylanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 167192166
1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 169070805
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622448
2-ethyl-1-[4-[10-[15-[10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-9-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[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-dodecaen-24-yl]anthracen-9-yl]phenyl]benzimidazole
CID 139477690

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?
The IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol (CID 170242730) is 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol.
What is the SMILES notation for 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?
The canonical SMILES for 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol is CCc1nc2ccccc2n1-c1ccc(-c2c3c(O)c(O)c(O)c(O)c3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c(O)c(O)c(O)c(O)c23)cc1.
What is the InChIKey of 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?
The InChIKey is DCSONHZKSXLVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2O8/c1-4-29-45-27-11-7-8-12-28(27)46(29)22-16-13-20(14-17-22)30-32-34(38(49)42(53)40(51)36(32)47)31(35-33(30)37(48)41(52)43(54)39(35)50)21-15-18-24-23-9-5-6-10-25(23)44(2,3)26(24)19-21/h5-19,47-54H,4H2,1-3H3.
What are the key properties of 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?
9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 718.76 g/mol, XLogP of 9.18, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 170242730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).