2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole

C186H126N6O6 — CID 165081993

IUPAC2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6nc7c(ccc8ccccc87)o6)cc(C6Nc7c(ccc8ccccc78)O6)c5)c4)cc31)c1cc(C(C)(C)C)ccc1-2.CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21.CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21
InChIInChI=1S/C67H52N2O2.C62H38N2O2.C57H36N2O2/c1-65(2,3)47-25-28-53-54-29-26-48(66(4,5)6)38-58(54)67(57(53)37-47)55-21-12-11-20-51(55)52-27-22-43(36-56(52)67)41-16-13-17-42(32-41)44-33-45(63-68-61-49-18-9-7-14-39(49)23-30-59(61)70-63)35-46(34-44)64-69-62-50-19-10-8-15-40(50)24-31-60(62)71-64;1-62(43-18-3-2-4-19-43)54-29-14-13-24-48(54)49-31-30-39(36-55(49)62)37-16-15-17-38(32-37)40-33-41(60-63-56-50-25-9-5-20-44(50)46-22-7-11-27-52(46)58(56)65-60)35-42(34-40)61-64-57-51-26-10-6-21-45(51)47-23-8-12-28-53(47)59(57)66-61;1-57(2)49-25-12-11-20-43(49)44-27-26-35(32-50(44)57)33-14-13-15-34(28-33)36-29-37(55-58-51-45-21-7-3-16-39(45)41-18-5-9-23-47(41)53(51)60-55)31-38(30-36)56-59-52-46-22-8-4-17-40(46)42-19-6-10-24-48(42)54(52)61-56/h7-38,63,68H,1-6H3;2-36H,1H3;3-32H,1-2H3
InChIKeyVGTZBORMLGSZHU-UHFFFAOYSA-N
MW2541.09 g/mol
LogP49.72
Rot. Bonds13

About 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole

2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole (PubChem CID 165081993) has the molecular formula C186H126N6O6 and a molecular weight of 2541.09 g/mol. Its IUPAC name is 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole
PubChem CID165081993
Molecular FormulaC186H126N6O6
Molecular Weight2541.09 g/mol
Exact Mass2538.97
IUPAC Name2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6nc7c(ccc8ccccc87)o6)cc(C6Nc7c(ccc8ccccc78)O6)c5)c4)cc31)c1cc(C(C)(C)C)ccc1-2.CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21.CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21
InChIInChI=1S/C67H52N2O2.C62H38N2O2.C57H36N2O2/c1-65(2,3)47-25-28-53-54-29-26-48(66(4,5)6)38-58(54)67(57(53)37-47)55-21-12-11-20-51(55)52-27-22-43(36-56(52)67)41-16-13-17-42(32-41)44-33-45(63-68-61-49-18-9-7-14-39(49)23-30-59(61)70-63)35-46(34-44)64-69-62-50-19-10-8-15-40(50)24-31-60(62)71-64;1-62(43-18-3-2-4-19-43)54-29-14-13-24-48(54)49-31-30-39(36-55(49)62)37-16-15-17-38(32-37)40-33-41(60-63-56-50-25-9-5-20-44(50)46-22-7-11-27-52(46)58(56)65-60)35-42(34-40)61-64-57-51-26-10-6-21-45(51)47-23-8-12-28-53(47)59(57)66-61;1-57(2)49-25-12-11-20-43(49)44-27-26-35(32-50(44)57)33-14-13-15-34(28-33)36-29-37(55-58-51-45-21-7-3-16-39(45)41-18-5-9-23-47(41)53(51)60-55)31-38(30-36)56-59-52-46-22-8-4-17-40(46)42-19-6-10-24-48(42)54(52)61-56/h7-38,63,68H,1-6H3;2-36H,1H3;3-32H,1-2H3
InChIKeyVGTZBORMLGSZHU-UHFFFAOYSA-N
XLogP49.72
TPSA151.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms198
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002541.09
LogP ≤ 549.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole (CID 165081993) is 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6nc7c(ccc8ccccc87)o6)cc(C6Nc7c(ccc8ccccc78)O6)c5)c4)cc31)c1cc(C(C)(C)C)ccc1-2.CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21.CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5nc6c7ccccc7c7ccccc7c6o5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)c3)cc21.
What is the InChIKey of 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole?
The InChIKey is VGTZBORMLGSZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52N2O2.C62H38N2O2.C57H36N2O2/c1-65(2,3)47-25-28-53-54-29-26-48(66(4,5)6)38-58(54)67(57(53)37-47)55-21-12-11-20-51(55)52-27-22-43(36-56(52)67)41-16-13-17-42(32-41)44-33-45(63-68-61-49-18-9-7-14-39(49)23-30-59(61)70-63)35-46(34-44)64-69-62-50-19-10-8-15-40(50)24-31-60(62)71-64;1-62(43-18-3-2-4-19-43)54-29-14-13-24-48(54)49-31-30-39(36-55(49)62)37-16-15-17-38(32-37)40-33-41(60-63-56-50-25-9-5-20-44(50)46-22-7-11-27-52(46)58(56)65-60)35-42(34-40)61-64-57-51-26-10-6-21-45(51)47-23-8-12-28-53(47)59(57)66-61;1-57(2)49-25-12-11-20-43(49)44-27-26-35(32-50(44)57)33-14-13-15-34(28-33)36-29-37(55-58-51-45-21-7-3-16-39(45)41-18-5-9-23-47(41)53(51)60-55)31-38(30-36)56-59-52-46-22-8-4-17-40(46)42-19-6-10-24-48(42)54(52)61-56/h7-38,63,68H,1-6H3;2-36H,1H3;3-32H,1-2H3.
What are the key properties of 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole?
2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole has a molecular weight of 2541.09 g/mol, XLogP of 49.72, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-5-(1,2-dihydrobenzo[e][1,3]benzoxazol-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole;2-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-5-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl]phenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 165081993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).