4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline

C69H45NO2S — CID 168839647

IUPAC4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)cc2-c2ccc(-c3cccc4c3oc3ccccc34)cc21
InChIInChI=1S/C69H45NO2S/c1-69(2)60-38-29-45(39-59(60)53-36-28-47(40-61(53)69)52-15-9-16-57-54-11-3-6-17-62(54)72-68(52)57)42-21-30-48(31-22-42)70(49-32-23-43(24-33-49)46-27-37-56-55-12-5-8-20-65(55)73-66(56)41-46)50-34-25-44(26-35-50)51-14-10-19-64-67(51)58-13-4-7-18-63(58)71-64/h3-41H,1-2H3
InChIKeyQTYLLWPAWOTHRG-UHFFFAOYSA-N
MW952.19 g/mol
LogP20.30
Rot. Bonds7

About 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline

4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline (PubChem CID 168839647) has the molecular formula C69H45NO2S and a molecular weight of 952.19 g/mol. Its IUPAC name is 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline.

Molecular Properties

Compound Name4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline
PubChem CID168839647
Molecular FormulaC69H45NO2S
Molecular Weight952.19 g/mol
Exact Mass951.32
IUPAC Name4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)cc2-c2ccc(-c3cccc4c3oc3ccccc34)cc21
InChIInChI=1S/C69H45NO2S/c1-69(2)60-38-29-45(39-59(60)53-36-28-47(40-61(53)69)52-15-9-16-57-54-11-3-6-17-62(54)72-68(52)57)42-21-30-48(31-22-42)70(49-32-23-43(24-33-49)46-27-37-56-55-12-5-8-20-65(55)73-66(56)41-46)50-34-25-44(26-35-50)51-14-10-19-64-67(51)58-13-4-7-18-63(58)71-64/h3-41H,1-2H3
InChIKeyQTYLLWPAWOTHRG-UHFFFAOYSA-N
XLogP20.30
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.19
LogP ≤ 520.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-3-phenylaniline
CID 168839723
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839577
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-4-phenylaniline
CID 168839661
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839960
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-3-(9,9-dimethyl-7-phenylfluoren-3-yl)aniline
CID 168839587
3-dibenzofuran-4-yl-N-[4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839393
N-(4-dibenzofuran-1-ylphenyl)-4-(9,9-dimethyl-7-phenylfluoren-3-yl)-N-phenylaniline
CID 168839762
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-3-yl)aniline
CID 168839696
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160868259
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839786
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]triphenylen-2-amine
CID 118405775
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3,5-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3,5-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenylaniline
CID 159251847

Frequently Asked Questions

What is the IUPAC name of 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline?
The IUPAC name of 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline (CID 168839647) is 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline.
What is the SMILES notation for 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline?
The canonical SMILES for 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline is CC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)cc2-c2ccc(-c3cccc4c3oc3ccccc34)cc21.
What is the InChIKey of 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline?
The InChIKey is QTYLLWPAWOTHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45NO2S/c1-69(2)60-38-29-45(39-59(60)53-36-28-47(40-61(53)69)52-15-9-16-57-54-11-3-6-17-62(54)72-68(52)57)42-21-30-48(31-22-42)70(49-32-23-43(24-33-49)46-27-37-56-55-12-5-8-20-65(55)73-66(56)41-46)50-34-25-44(26-35-50)51-14-10-19-64-67(51)58-13-4-7-18-63(58)71-64/h3-41H,1-2H3.
What are the key properties of 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline?
4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline has a molecular weight of 952.19 g/mol, XLogP of 20.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-3-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)aniline is sourced from PubChem (CID 168839647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).