5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine

C41H31BrN2S2 — CID 66838031

IUPAC5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cc(Br)cc(N(c4ccc(-c5ccccc5)cc4)c4cccs4)c3)c3cccs3)cc21
InChIInChI=1S/C41H31BrN2S2/c1-41(2)37-13-7-6-12-35(37)36-21-20-32(27-38(36)41)44(40-15-9-23-46-40)34-25-30(42)24-33(26-34)43(39-14-8-22-45-39)31-18-16-29(17-19-31)28-10-4-3-5-11-28/h3-27H,1-2H3
InChIKeyQZDBGKUCXAPZTB-UHFFFAOYSA-N
MW695.75 g/mol
LogP13.48
Rot. Bonds7

About 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine

5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine (PubChem CID 66838031) has the molecular formula C41H31BrN2S2 and a molecular weight of 695.75 g/mol. Its IUPAC name is 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine
PubChem CID66838031
Molecular FormulaC41H31BrN2S2
Molecular Weight695.75 g/mol
Exact Mass694.11
IUPAC Name5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cc(Br)cc(N(c4ccc(-c5ccccc5)cc4)c4cccs4)c3)c3cccs3)cc21
InChIInChI=1S/C41H31BrN2S2/c1-41(2)37-13-7-6-12-35(37)36-21-20-32(27-38(36)41)44(40-15-9-23-46-40)34-25-30(42)24-33(26-34)43(39-14-8-22-45-39)31-18-16-29(17-19-31)28-10-4-3-5-11-28/h3-27H,1-2H3
InChIKeyQZDBGKUCXAPZTB-UHFFFAOYSA-N
XLogP13.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 140867108
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-phenyl-5-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 164529236
N-[3,4-bis(4-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134198401
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethyl-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 170218178
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156578688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine?
The IUPAC name of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine (CID 66838031) is 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cc(Br)cc(N(c4ccc(-c5ccccc5)cc4)c4cccs4)c3)c3cccs3)cc21.
What is the InChIKey of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine?
The InChIKey is QZDBGKUCXAPZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31BrN2S2/c1-41(2)37-13-7-6-12-35(37)36-21-20-32(27-38(36)41)44(40-15-9-23-46-40)34-25-30(42)24-33(26-34)43(39-14-8-22-45-39)31-18-16-29(17-19-31)28-10-4-3-5-11-28/h3-27H,1-2H3.
What are the key properties of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine?
5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine has a molecular weight of 695.75 g/mol, XLogP of 13.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 66838031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).