4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

C48H30Br3N3 — CID 139258315

IUPAC4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESBrc1ccc(-c2cc3c(c4cc(-c5ccc(Br)cc5)n(-c5ccccc5)c4c4cc(-c5ccc(Br)cc5)n(-c5ccccc5)c34)n2-c2ccccc2)cc1
InChIInChI=1S/C48H30Br3N3/c49-34-22-16-31(17-23-34)43-28-40-46(52(43)37-10-4-1-5-11-37)41-29-44(32-18-24-35(50)25-19-32)53(38-12-6-2-7-13-38)48(41)42-30-45(33-20-26-36(51)27-21-33)54(47(40)42)39-14-8-3-9-15-39/h1-30H
InChIKeyQTIFIHVNZFOTCK-UHFFFAOYSA-N
MW888.50 g/mol
LogP14.81
Rot. Bonds6

About 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (PubChem CID 139258315) has the molecular formula C48H30Br3N3 and a molecular weight of 888.50 g/mol. Its IUPAC name is 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

Molecular Properties

Compound Name4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
PubChem CID139258315
Molecular FormulaC48H30Br3N3
Molecular Weight888.50 g/mol
Exact Mass885.00
IUPAC Name4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESBrc1ccc(-c2cc3c(c4cc(-c5ccc(Br)cc5)n(-c5ccccc5)c4c4cc(-c5ccc(Br)cc5)n(-c5ccccc5)c34)n2-c2ccccc2)cc1
InChIInChI=1S/C48H30Br3N3/c49-34-22-16-31(17-23-34)43-28-40-46(52(43)37-10-4-1-5-11-37)41-29-44(32-18-24-35(50)25-19-32)53(38-12-6-2-7-13-38)48(41)42-30-45(33-20-26-36(51)27-21-33)54(47(40)42)39-14-8-3-9-15-39/h1-30H
InChIKeyQTIFIHVNZFOTCK-UHFFFAOYSA-N
XLogP14.81
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.50
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene with MolForge

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Related Compounds

4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
1,3-Bis(N-carbazolyl)benzene
CID 22020377
3,5-(Di-9-Carbazolyl)Bromobenzene
CID 59770826
9,9',9''-Triphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole
CID 68185634
9-(3-(9H-Carbazol-9-yl)phenyl)-9H-carbazole-3-carbonitrile
CID 102487818
9-(3-(9H-carbazol-9-yl)phenyl)-9H-3,9'-bicarbazole
CID 117957864
3-(4-Bromophenyl)-9-phenylcarbazole
CID 51358293
3-Bromo-6,9-diphenylcarbazole
CID 57746295
1,3,5-Tris(2-(9-ethylcabazyl-3)ethylene)benzene
CID 16218121
3-(3-Bromophenyl)-9-phenyl-9H-carbazole
CID 58871157
9-(4'-Bromo-4-biphenylyl)carbazole
CID 58892386
9-(2'-Bromo-4-biphenylyl)carbazole
CID 59228327

Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The IUPAC name of 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (CID 139258315) is 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.
What is the SMILES notation for 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The canonical SMILES for 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is Brc1ccc(-c2cc3c(c4cc(-c5ccc(Br)cc5)n(-c5ccccc5)c4c4cc(-c5ccc(Br)cc5)n(-c5ccccc5)c34)n2-c2ccccc2)cc1.
What is the InChIKey of 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The InChIKey is QTIFIHVNZFOTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30Br3N3/c49-34-22-16-31(17-23-34)43-28-40-46(52(43)37-10-4-1-5-11-37)41-29-44(32-18-24-35(50)25-19-32)53(38-12-6-2-7-13-38)48(41)42-30-45(33-20-26-36(51)27-21-33)54(47(40)42)39-14-8-3-9-15-39/h1-30H.
What are the key properties of 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene has a molecular weight of 888.50 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is sourced from PubChem (CID 139258315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).