2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]

C53H40N2O — CID 176670412

IUPAC2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3N(c3ccc4c(c3)oc3ccccc34)c3ccccc31)c1ccccc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C53H40N2O/c1-52(2,3)37-27-32-49-45(33-37)53(42-18-8-11-21-46(42)54(49)38-28-25-36(26-29-38)35-15-5-4-6-16-35)43-19-9-12-22-47(43)55(48-23-13-10-20-44(48)53)39-30-31-41-40-17-7-14-24-50(40)56-51(41)34-39/h4-34H,1-3H3
InChIKeyALHQZFXDPBOUTN-UHFFFAOYSA-N
MW720.92 g/mol
LogP14.50
Rot. Bonds3

About 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]

2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] (PubChem CID 176670412) has the molecular formula C53H40N2O and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine].

Molecular Properties

Compound Name2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
PubChem CID176670412
Molecular FormulaC53H40N2O
Molecular Weight720.92 g/mol
Exact Mass720.31
IUPAC Name2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3N(c3ccc4c(c3)oc3ccccc34)c3ccccc31)c1ccccc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C53H40N2O/c1-52(2,3)37-27-32-49-45(33-37)53(42-18-8-11-21-46(42)54(49)38-28-25-36(26-29-38)35-15-5-4-6-16-35)43-19-9-12-22-47(43)55(48-23-13-10-20-44(48)53)39-30-31-41-40-17-7-14-24-50(40)56-51(41)34-39/h4-34H,1-3H3
InChIKeyALHQZFXDPBOUTN-UHFFFAOYSA-N
XLogP14.50
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-9,9-bis(2-methylphenyl)-10-(4-phenylphenyl)acridine;1-methyl-4-phenylbenzene
CID 176670386
10'-[3-(4-tert-butylphenyl)phenyl]-2'-phenyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 171799183
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174291215
5,11,17-tritert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723892
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
10'-(3-phenylphenyl)-10-(4-phenylphenyl)-2'-(trifluoromethyl)-9,9'-spirobi[acridine]
CID 176670445
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174291228
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723648
2-(10-dibenzofuran-2-yl-9,9-dimethylacridin-2-yl)-9,9-dimethyl-10-phenylacridine
CID 70936026
3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
CID 121337039
2-dibenzofuran-4-yl-10-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10'-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465153
2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]
CID 176670484

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
The IUPAC name of 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] (CID 176670412) is 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine].
What is the SMILES notation for 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
The canonical SMILES for 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3N(c3ccc4c(c3)oc3ccccc34)c3ccccc31)c1ccccc1N2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
The InChIKey is ALHQZFXDPBOUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2O/c1-52(2,3)37-27-32-49-45(33-37)53(42-18-8-11-21-46(42)54(49)38-28-25-36(26-29-38)35-15-5-4-6-16-35)43-19-9-12-22-47(43)55(48-23-13-10-20-44(48)53)39-30-31-41-40-17-7-14-24-50(40)56-51(41)34-39/h4-34H,1-3H3.
What are the key properties of 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] has a molecular weight of 720.92 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] is sourced from PubChem (CID 176670412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).