[6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide

C48H48BrCl2NO2 — CID 71553623

IUPAC[6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide
SMILESCCCC[N+]1(CCCC)Cc2c(C(O)(c3ccccc3)c3ccccc3)ccc(Cl)c2-c2c(Cl)ccc(C(O)(c3ccccc3)c3ccccc3)c2C1.[Br-]
InChIInChI=1S/C48H48Cl2NO2.BrH/c1-3-5-31-51(32-6-4-2)33-39-41(47(52,35-19-11-7-12-20-35)36-21-13-8-14-22-36)27-29-43(49)45(39)46-40(34-51)42(28-30-44(46)50)48(53,37-23-15-9-16-24-37)38-25-17-10-18-26-38;/h7-30,52-53H,3-6,31-34H2,1-2H3;1H/q+1;/p-1
InChIKeyBTPFBBWVWAVAJJ-UHFFFAOYSA-M
MW821.73 g/mol
LogP8.66
Rot. Bonds12

About [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide

[6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide (PubChem CID 71553623) has the molecular formula C48H48BrCl2NO2 and a molecular weight of 821.73 g/mol. Its IUPAC name is [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide
PubChem CID71553623
Molecular FormulaC48H48BrCl2NO2
Molecular Weight821.73 g/mol
Exact Mass819.22
IUPAC Name[6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide
SMILESCCCC[N+]1(CCCC)Cc2c(C(O)(c3ccccc3)c3ccccc3)ccc(Cl)c2-c2c(Cl)ccc(C(O)(c3ccccc3)c3ccccc3)c2C1.[Br-]
InChIInChI=1S/C48H48Cl2NO2.BrH/c1-3-5-31-51(32-6-4-2)33-39-41(47(52,35-19-11-7-12-20-35)36-21-13-8-14-22-36)27-29-43(49)45(39)46-40(34-51)42(28-30-44(46)50)48(53,37-23-15-9-16-24-37)38-25-17-10-18-26-38;/h7-30,52-53H,3-6,31-34H2,1-2H3;1H/q+1;/p-1
InChIKeyBTPFBBWVWAVAJJ-UHFFFAOYSA-M
XLogP8.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.73
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
CID 11216665
diphenyl-(2,3,4-trimethylphenyl)methanol
CID 139685459
1-amino-2-phenylpropan-2-ol;hydrochloride
CID 17039439
(2,4-dichloro-3-phenylphenyl)-diphenylmethanamine;hydrochloride
CID 173327281
(1-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
tert-butylbenzene;hexane
CID 175254424
4-benzyl-4-butylmorpholin-4-ium bromide
CID 13198103
(2-tert-butylphenyl)-diphenylmethanol
CID 139660969
ethoxyethane;triphenylmethanol
CID 70428584
1-(2,5-dichlorophenyl)-1-phenylethanol
CID 62786924
2-chloro-2-phenylhexan-1-amine;silane
CID 174268872
3-chloro-1-(2,5-dichlorophenyl)-1-phenylpropan-1-ol
CID 116696329

Frequently Asked Questions

What is the IUPAC name of [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide?
The IUPAC name of [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide (CID 71553623) is [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide.
What is the SMILES notation for [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide?
The canonical SMILES for [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide is CCCC[N+]1(CCCC)Cc2c(C(O)(c3ccccc3)c3ccccc3)ccc(Cl)c2-c2c(Cl)ccc(C(O)(c3ccccc3)c3ccccc3)c2C1.[Br-].
What is the InChIKey of [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide?
The InChIKey is BTPFBBWVWAVAJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H48Cl2NO2.BrH/c1-3-5-31-51(32-6-4-2)33-39-41(47(52,35-19-11-7-12-20-35)36-21-13-8-14-22-36)27-29-43(49)45(39)46-40(34-51)42(28-30-44(46)50)48(53,37-23-15-9-16-24-37)38-25-17-10-18-26-38;/h7-30,52-53H,3-6,31-34H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide?
[6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide has a molecular weight of 821.73 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dibutyl-1,11-dichloro-4-[hydroxy(diphenyl)methyl]-5,7-dihydrobenzo[d][2]benzazepin-6-ium-8-yl]-diphenylmethanol bromide is sourced from PubChem (CID 71553623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).