N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline

C43H46BrN — CID 58202612

IUPACN-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccccc3-c3ccc(Nc4ccc(Br)cc4)cc3)cc21
InChIInChI=1S/C43H46BrN/c1-3-5-7-13-29-43(30-14-8-6-4-2)41-18-12-11-17-39(41)40-28-21-33(31-42(40)43)38-16-10-9-15-37(38)32-19-24-35(25-20-32)45-36-26-22-34(44)23-27-36/h9-12,15-28,31,45H,3-8,13-14,29-30H2,1-2H3
InChIKeyXTHDHQHCGLFPKH-UHFFFAOYSA-N
MW656.75 g/mol
LogP13.73
Rot. Bonds14

About N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline

N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline (PubChem CID 58202612) has the molecular formula C43H46BrN and a molecular weight of 656.75 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline
PubChem CID58202612
Molecular FormulaC43H46BrN
Molecular Weight656.75 g/mol
Exact Mass655.28
IUPAC NameN-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccccc3-c3ccc(Nc4ccc(Br)cc4)cc3)cc21
InChIInChI=1S/C43H46BrN/c1-3-5-7-13-29-43(30-14-8-6-4-2)41-18-12-11-17-39(41)40-28-21-33(31-42(40)43)38-16-10-9-15-37(38)32-19-24-35(25-20-32)45-36-26-22-34(44)23-27-36/h9-12,15-28,31,45H,3-8,13-14,29-30H2,1-2H3
InChIKeyXTHDHQHCGLFPKH-UHFFFAOYSA-N
XLogP13.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 513.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[4-[4-[4-[(9,9-dihexylfluoren-2-yl)amino]phenyl]phenyl]phenyl]phenyl]phenyl]-9-hexyl-9-pentylfluoren-2-amine
CID 144821084
2-bromo-9,9-dihexylfluorene
CID 18674600
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
3-bromo-9,9-dioctylfluorene
CID 139567905
N-(4-bromophenyl)-4-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 58202632
4-[7-(4-benzylphenyl)-9,9-dioctylfluoren-2-yl]-N-phenylaniline
CID 58371037
2,7-bis[4-(4-bromophenyl)-2-methylphenyl]-9,9-dihexylfluorene
CID 155761650

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline?
The IUPAC name of N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline (CID 58202612) is N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline?
The canonical SMILES for N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccccc3-c3ccc(Nc4ccc(Br)cc4)cc3)cc21.
What is the InChIKey of N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline?
The InChIKey is XTHDHQHCGLFPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46BrN/c1-3-5-7-13-29-43(30-14-8-6-4-2)41-18-12-11-17-39(41)40-28-21-33(31-42(40)43)38-16-10-9-15-37(38)32-19-24-35(25-20-32)45-36-26-22-34(44)23-27-36/h9-12,15-28,31,45H,3-8,13-14,29-30H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline?
N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline has a molecular weight of 656.75 g/mol, XLogP of 13.73, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline is sourced from PubChem (CID 58202612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).