4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride

C29H18BrCl2N3 — CID 170637520

IUPAC4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride
SMILESClc1ccc(-c2c3c4[nH]c5ccccc5c4c4ccccc4[n+]3cn2-c2ccc(Br)cc2)cc1.[Cl-]
InChIInChI=1S/C29H18BrClN3.ClH/c30-19-11-15-21(16-12-19)33-17-34-25-8-4-2-6-23(25)26-22-5-1-3-7-24(22)32-27(26)29(34)28(33)18-9-13-20(31)14-10-18;/h1-17,32H;1H/q+1;/p-1
InChIKeyNABHYYDFNKYKKP-UHFFFAOYSA-M
MW559.29 g/mol
LogP5.09
Rot. Bonds2

About 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride

4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride (PubChem CID 170637520) has the molecular formula C29H18BrCl2N3 and a molecular weight of 559.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride
PubChem CID170637520
Molecular FormulaC29H18BrCl2N3
Molecular Weight559.29 g/mol
Exact Mass557.01
IUPAC Name4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride
SMILESClc1ccc(-c2c3c4[nH]c5ccccc5c4c4ccccc4[n+]3cn2-c2ccc(Br)cc2)cc1.[Cl-]
InChIInChI=1S/C29H18BrClN3.ClH/c30-19-11-15-21(16-12-19)33-17-34-25-8-4-2-6-23(25)26-22-5-1-3-7-24(22)32-27(26)29(34)28(33)18-9-13-20(31)14-10-18;/h1-17,32H;1H/q+1;/p-1
InChIKeyNABHYYDFNKYKKP-UHFFFAOYSA-M
XLogP5.09
TPSA24.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.29
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride with MolForge

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Related Compounds

4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
CID 170637609
4-(3-bromophenyl)-3-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene chloride
CID 170637552
3-(4-bromophenyl)-4-(3-fluorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene chloride
CID 170637495
4-(3-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene chloride
CID 170637480
4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
CID 175985529
3-(3-fluorophenyl)-4-(4-fluorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
CID 175985483
3-chloro-5,7-dihydroindolo[2,3-c]quinolin-6-one
CID 71560083
2-(4-bromophenyl)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-5,7-dichloro-1H-indole
CID 102230394
1-(4-chlorophenyl)-5H-pyrido[4,3-b]indol-4-ol
CID 11044625
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
1-(4-bromophenyl)-3-(4-chlorophenyl)triazolo[1,5-a]pyridin-8-ium
CID 101249138
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CID 4171504

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride?
The IUPAC name of 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride (CID 170637520) is 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride is Clc1ccc(-c2c3c4[nH]c5ccccc5c4c4ccccc4[n+]3cn2-c2ccc(Br)cc2)cc1.[Cl-].
What is the InChIKey of 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride?
The InChIKey is NABHYYDFNKYKKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H18BrClN3.ClH/c30-19-11-15-21(16-12-19)33-17-34-25-8-4-2-6-23(25)26-22-5-1-3-7-24(22)32-27(26)29(34)28(33)18-9-13-20(31)14-10-18;/h1-17,32H;1H/q+1;/p-1.
What are the key properties of 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride?
4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride has a molecular weight of 559.29 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride is sourced from PubChem (CID 170637520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).