12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride

C25H16Br2ClN3 — CID 170637544

IUPAC12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride
SMILESBrc1ccc2[nH]c3c(cc[n+]4cn(-c5ccccc5)c(-c5ccccc5Br)c34)c2c1.[Cl-]
InChIInChI=1S/C25H16Br2N3.ClH/c26-16-10-11-22-20(14-16)18-12-13-29-15-30(17-6-2-1-3-7-17)24(25(29)23(18)28-22)19-8-4-5-9-21(19)27;/h1-15,28H;1H/q+1;/p-1
InChIKeyJNWJZQVEBLLAFM-UHFFFAOYSA-M
MW553.69 g/mol
LogP4.05
Rot. Bonds2

About 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride

12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride (PubChem CID 170637544) has the molecular formula C25H16Br2ClN3 and a molecular weight of 553.69 g/mol. Its IUPAC name is 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride.

Molecular Properties

Compound Name12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride
PubChem CID170637544
Molecular FormulaC25H16Br2ClN3
Molecular Weight553.69 g/mol
Exact Mass550.94
IUPAC Name12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride
SMILESBrc1ccc2[nH]c3c(cc[n+]4cn(-c5ccccc5)c(-c5ccccc5Br)c34)c2c1.[Cl-]
InChIInChI=1S/C25H16Br2N3.ClH/c26-16-10-11-22-20(14-16)18-12-13-29-15-30(17-6-2-1-3-7-17)24(25(29)23(18)28-22)19-8-4-5-9-21(19)27;/h1-15,28H;1H/q+1;/p-1
InChIKeyJNWJZQVEBLLAFM-UHFFFAOYSA-M
XLogP4.05
TPSA24.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride with MolForge

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Related Compounds

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-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
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
8-bromo-5-phenyl-11H-benzo[a]carbazole
CID 176551555
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
6-bromo-2-phenyl-9H-carbazole
CID 118493011
17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 88867954
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
7-bromo-3-(3-pyridin-2-ylphenyl)-10H-pyrrolo[3,2-a]carbazole
CID 90062469
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride?
The IUPAC name of 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride (CID 170637544) is 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride.
What is the SMILES notation for 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride?
The canonical SMILES for 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride is Brc1ccc2[nH]c3c(cc[n+]4cn(-c5ccccc5)c(-c5ccccc5Br)c34)c2c1.[Cl-].
What is the InChIKey of 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride?
The InChIKey is JNWJZQVEBLLAFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16Br2N3.ClH/c26-16-10-11-22-20(14-16)18-12-13-29-15-30(17-6-2-1-3-7-17)24(25(29)23(18)28-22)19-8-4-5-9-21(19)27;/h1-15,28H;1H/q+1;/p-1.
What are the key properties of 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride?
12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride has a molecular weight of 553.69 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride is sourced from PubChem (CID 170637544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).