N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine

C52H34N2O2S — CID 167127556

IUPACN-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cccc5oc6cc7oc(-c8ccccc8)nc7cc6c45)cc3)c3ccc4sc5ccccc5c4c3)cccc21
InChIInChI=1S/C52H34N2O2S/c1-52(2)40-17-8-6-15-37(40)50-41(52)18-11-19-43(50)54(34-26-27-48-38(28-34)36-14-7-9-21-47(36)57-48)33-24-22-31(23-25-33)35-16-10-20-44-49(35)39-29-42-46(30-45(39)55-44)56-51(53-42)32-12-4-3-5-13-32/h3-30H,1-2H3
InChIKeyLHNZKOYMMKPELX-UHFFFAOYSA-N
MW750.92 g/mol
LogP15.21
Rot. Bonds5

About N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine

N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 167127556) has the molecular formula C52H34N2O2S and a molecular weight of 750.92 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine
PubChem CID167127556
Molecular FormulaC52H34N2O2S
Molecular Weight750.92 g/mol
Exact Mass750.23
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cccc5oc6cc7oc(-c8ccccc8)nc7cc6c45)cc3)c3ccc4sc5ccccc5c4c3)cccc21
InChIInChI=1S/C52H34N2O2S/c1-52(2)40-17-8-6-15-37(40)50-41(52)18-11-19-43(50)54(34-26-27-48-38(28-34)36-14-7-9-21-47(36)57-48)33-24-22-31(23-25-33)35-16-10-20-44-49(35)39-29-42-46(30-45(39)55-44)56-51(53-42)32-12-4-3-5-13-32/h3-30H,1-2H3
InChIKeyLHNZKOYMMKPELX-UHFFFAOYSA-N
XLogP15.21
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167127743
N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
CID 167129229
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]fluoren-4-amine
CID 167128721
N-(9,9-dimethylfluoren-2-yl)-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-amine
CID 167129231
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167127727
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]fluoren-3-amine
CID 167129878
N-dibenzothiophen-2-yl-9,9-dimethyl-N,2-diphenylindeno[1,2-f][1,3]benzoxazol-6-amine
CID 172504439
N-(4-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 158436441
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]fluoren-4-amine
CID 167129875
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177113961
9,9-dimethyl-N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]fluoren-4-amine
CID 167129797
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456518

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine (CID 167127556) is N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4cccc5oc6cc7oc(-c8ccccc8)nc7cc6c45)cc3)c3ccc4sc5ccccc5c4c3)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is LHNZKOYMMKPELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O2S/c1-52(2)40-17-8-6-15-37(40)50-41(52)18-11-19-43(50)54(34-26-27-48-38(28-34)36-14-7-9-21-47(36)57-48)33-24-22-31(23-25-33)35-16-10-20-44-49(35)39-29-42-46(30-45(39)55-44)56-51(53-42)32-12-4-3-5-13-32/h3-30H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine?
N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 750.92 g/mol, XLogP of 15.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 167127556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).