2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole

C78H60F4N2O2 — CID 118070926

IUPAC2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole
SMILESFCc1ccc2cc3c(cc2c1)c1cc(C24CC5CC(CC(C5)C2)C4)ccc1n3-c1ccc2c(c1)oc1ccc(-c3ccc4oc5cc(-n6c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7c7cc8cc(C(F)(F)F)ccc8cc76)ccc5c4c3)cc12
InChIInChI=1S/C78H60F4N2O2/c79-41-42-1-2-51-29-70-62(27-53(51)23-42)64-31-55(76-35-43-17-44(36-76)19-45(18-43)37-76)7-13-68(64)83(70)58-9-11-60-66-25-49(4-15-72(66)85-74(60)33-58)50-5-16-73-67(26-50)61-12-10-59(34-75(61)86-73)84-69-14-8-56(77-38-46-20-47(39-77)22-48(21-46)40-77)32-65(69)63-28-54-24-57(78(80,81)82)6-3-52(54)30-71(63)84/h1-16,23-34,43-48H,17-22,35-41H2
InChIKeyDDSXOPCFGTYKKV-UHFFFAOYSA-N
MW1133.34 g/mol
LogP22.08
Rot. Bonds6

About 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole

2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole (PubChem CID 118070926) has the molecular formula C78H60F4N2O2 and a molecular weight of 1133.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole
PubChem CID118070926
Molecular FormulaC78H60F4N2O2
Molecular Weight1133.34 g/mol
Exact Mass1132.46
IUPAC Name2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole
SMILESFCc1ccc2cc3c(cc2c1)c1cc(C24CC5CC(CC(C5)C2)C4)ccc1n3-c1ccc2c(c1)oc1ccc(-c3ccc4oc5cc(-n6c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7c7cc8cc(C(F)(F)F)ccc8cc76)ccc5c4c3)cc12
InChIInChI=1S/C78H60F4N2O2/c79-41-42-1-2-51-29-70-62(27-53(51)23-42)64-31-55(76-35-43-17-44(36-76)19-45(18-43)37-76)7-13-68(64)83(70)58-9-11-60-66-25-49(4-15-72(66)85-74(60)33-58)50-5-16-73-67(26-50)61-12-10-59(34-75(61)86-73)84-69-14-8-56(77-38-46-20-47(39-77)22-48(21-46)40-77)32-65(69)63-28-54-24-57(78(80,81)82)6-3-52(54)30-71(63)84/h1-16,23-34,43-48H,17-22,35-41H2
InChIKeyDDSXOPCFGTYKKV-UHFFFAOYSA-N
XLogP22.08
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.34
LogP ≤ 522.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole?
The IUPAC name of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole (CID 118070926) is 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole.
What is the SMILES notation for 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole?
The canonical SMILES for 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole is FCc1ccc2cc3c(cc2c1)c1cc(C24CC5CC(CC(C5)C2)C4)ccc1n3-c1ccc2c(c1)oc1ccc(-c3ccc4oc5cc(-n6c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7c7cc8cc(C(F)(F)F)ccc8cc76)ccc5c4c3)cc12.
What is the InChIKey of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole?
The InChIKey is DDSXOPCFGTYKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H60F4N2O2/c79-41-42-1-2-51-29-70-62(27-53(51)23-42)64-31-55(76-35-43-17-44(36-76)19-45(18-43)37-76)7-13-68(64)83(70)58-9-11-60-66-25-49(4-15-72(66)85-74(60)33-58)50-5-16-73-67(26-50)61-12-10-59(34-75(61)86-73)84-69-14-8-56(77-38-46-20-47(39-77)22-48(21-46)40-77)32-65(69)63-28-54-24-57(78(80,81)82)6-3-52(54)30-71(63)84/h1-16,23-34,43-48H,17-22,35-41H2.
What are the key properties of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole?
2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole has a molecular weight of 1133.34 g/mol, XLogP of 22.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole is sourced from PubChem (CID 118070926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).