12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

C19H10BrN3 — CID 62706593

IUPAC12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESBrc1ccc(-c2ncc3ccc4ncnc5ccc2c3c45)cc1
InChIInChI=1S/C19H10BrN3/c20-13-4-1-11(2-5-13)19-14-6-8-16-18-15(22-10-23-16)7-3-12(9-21-19)17(14)18/h1-10H
InChIKeyORXCFOLRPATLKU-UHFFFAOYSA-N
MW360.21 g/mol
LogP5.20
Rot. Bonds1

About 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (PubChem CID 62706593) has the molecular formula C19H10BrN3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

Molecular Properties

Compound Name12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
PubChem CID62706593
Molecular FormulaC19H10BrN3
Molecular Weight360.21 g/mol
Exact Mass359.01
IUPAC Name12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESBrc1ccc(-c2ncc3ccc4ncnc5ccc2c3c45)cc1
InChIInChI=1S/C19H10BrN3/c20-13-4-1-11(2-5-13)19-14-6-8-16-18-15(22-10-23-16)7-3-12(9-21-19)17(14)18/h1-10H
InChIKeyORXCFOLRPATLKU-UHFFFAOYSA-N
XLogP5.20
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.21
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene with MolForge

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Related Compounds

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CID 44531165
Pyrido[3,4-G]quinazoline-2,10-Diamine
CID 118988439
Pyrido[3,4-G]quinazolin-2-Amine
CID 118988440
4-N-[(4-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328083
N-naphthalen-1-yl-2-pyridin-4-ylquinazolin-4-amine
CID 921313
ST50182375
CID 1187421
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CID 781070
6-(4-Bromo-phenyl)-7-(4-dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44399052
2-[4-[(6-Isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile
CID 91864650
4-Ethyl-2-(3-methylbutyl)-6-pyridin-4-ylquinazoline
CID 121255765

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The IUPAC name of 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (CID 62706593) is 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.
What is the SMILES notation for 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The canonical SMILES for 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is Brc1ccc(-c2ncc3ccc4ncnc5ccc2c3c45)cc1.
What is the InChIKey of 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The InChIKey is ORXCFOLRPATLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrN3/c20-13-4-1-11(2-5-13)19-14-6-8-16-18-15(22-10-23-16)7-3-12(9-21-19)17(14)18/h1-10H.
What are the key properties of 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene has a molecular weight of 360.21 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is sourced from PubChem (CID 62706593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).