2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline

C44H43F4N — CID 142500552

IUPAC2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline
SMILESCC1(C)c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)C(F)(F)C5(C)C)c(N(c4ccccc4)c4ccccc4)c3)cc2C(C)(C)C1(F)F
InChIInChI=1S/C44H43F4N/c1-39(2)34-23-20-28(25-36(34)41(5,6)43(39,45)46)29-19-22-33(30-21-24-35-37(26-30)42(7,8)44(47,48)40(35,3)4)38(27-29)49(31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-27H,1-8H3
InChIKeyQERGZDONCKSOGR-UHFFFAOYSA-N
MW661.83 g/mol
LogP12.90
Rot. Bonds5

About 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline

2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline (PubChem CID 142500552) has the molecular formula C44H43F4N and a molecular weight of 661.83 g/mol. Its IUPAC name is 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline
PubChem CID142500552
Molecular FormulaC44H43F4N
Molecular Weight661.83 g/mol
Exact Mass661.33
IUPAC Name2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline
SMILESCC1(C)c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)C(F)(F)C5(C)C)c(N(c4ccccc4)c4ccccc4)c3)cc2C(C)(C)C1(F)F
InChIInChI=1S/C44H43F4N/c1-39(2)34-23-20-28(25-36(34)41(5,6)43(39,45)46)29-19-22-33(30-21-24-35-37(26-30)42(7,8)44(47,48)40(35,3)4)38(27-29)49(31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-27H,1-8H3
InChIKeyQERGZDONCKSOGR-UHFFFAOYSA-N
XLogP12.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline
CID 142500621
N,N-diphenyl-2,5-bis(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)aniline
CID 154592918
2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 154592904
2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline
CID 154592827
N,N-bis(4-bromophenyl)-3-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)aniline
CID 142500772
ethane;3-(1,1,2,2,3,3-hexamethylinden-5-yl)-N,N-diphenylaniline
CID 142500208
N-[2-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-N,4-diphenylnaphthalen-1-amine
CID 166987766
N-phenyl-N-[3-(3-phenylphenyl)phenyl]-2-(9,9,10,10-tetramethylphenanthren-2-yl)aniline
CID 176764801
5-[7-[3,5-bis(N-(4-phenylphenyl)anilino)phenyl]-9,9-dimethylfluoren-2-yl]-1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 59510953
3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
2-(1,1,2,2,3,3-hexamethylinden-5-yl)-N,N-diphenyldibenzofuran-4-amine
CID 149470846
2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-N-(3-fluorophenyl)-N-phenylaniline
CID 166987841

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline?
The IUPAC name of 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline (CID 142500552) is 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline.
What is the SMILES notation for 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline?
The canonical SMILES for 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline is CC1(C)c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)C(F)(F)C5(C)C)c(N(c4ccccc4)c4ccccc4)c3)cc2C(C)(C)C1(F)F.
What is the InChIKey of 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline?
The InChIKey is QERGZDONCKSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F4N/c1-39(2)34-23-20-28(25-36(34)41(5,6)43(39,45)46)29-19-22-33(30-21-24-35-37(26-30)42(7,8)44(47,48)40(35,3)4)38(27-29)49(31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-27H,1-8H3.
What are the key properties of 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline?
2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline has a molecular weight of 661.83 g/mol, XLogP of 12.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline is sourced from PubChem (CID 142500552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).