3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide

C51H50Br2N2O4 — CID 4959999

IUPAC3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C3(c4ccc(NC(=O)c5ccc(OCCCCCC)c(Br)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1Br
InChIInChI=1S/C51H50Br2N2O4/c1-3-5-7-13-31-58-47-29-19-35(33-45(47)52)49(56)54-39-25-21-37(22-26-39)51(43-17-11-9-15-41(43)42-16-10-12-18-44(42)51)38-23-27-40(28-24-38)55-50(57)36-20-30-48(46(53)34-36)59-32-14-8-6-4-2/h9-12,15-30,33-34H,3-8,13-14,31-32H2,1-2H3,(H,54,56)(H,55,57)
InChIKeyQSTYLTGASDMJRH-UHFFFAOYSA-N
MW914.78 g/mol
LogP14.00
Rot. Bonds18

About 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide

3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide (PubChem CID 4959999) has the molecular formula C51H50Br2N2O4 and a molecular weight of 914.78 g/mol. Its IUPAC name is 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide
PubChem CID4959999
Molecular FormulaC51H50Br2N2O4
Molecular Weight914.78 g/mol
Exact Mass912.21
IUPAC Name3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C3(c4ccc(NC(=O)c5ccc(OCCCCCC)c(Br)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1Br
InChIInChI=1S/C51H50Br2N2O4/c1-3-5-7-13-31-58-47-29-19-35(33-45(47)52)49(56)54-39-25-21-37(22-26-39)51(43-17-11-9-15-41(43)42-16-10-12-18-44(42)51)38-23-27-40(28-24-38)55-50(57)36-20-30-48(46(53)34-36)59-32-14-8-6-4-2/h9-12,15-30,33-34H,3-8,13-14,31-32H2,1-2H3,(H,54,56)(H,55,57)
InChIKeyQSTYLTGASDMJRH-UHFFFAOYSA-N
XLogP14.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.78
LogP ≤ 514.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097707
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17351718
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide (CID 4959999) is 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2ccc(C3(c4ccc(NC(=O)c5ccc(OCCCCCC)c(Br)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide?
The InChIKey is QSTYLTGASDMJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50Br2N2O4/c1-3-5-7-13-31-58-47-29-19-35(33-45(47)52)49(56)54-39-25-21-37(22-26-39)51(43-17-11-9-15-41(43)42-16-10-12-18-44(42)51)38-23-27-40(28-24-38)55-50(57)36-20-30-48(46(53)34-36)59-32-14-8-6-4-2/h9-12,15-30,33-34H,3-8,13-14,31-32H2,1-2H3,(H,54,56)(H,55,57).
What are the key properties of 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide?
3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide has a molecular weight of 914.78 g/mol, XLogP of 14.00, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).