12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

C32H19BrN2 — CID 58370882

IUPAC12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESBrc1cccc(-c2cc(-c3ccccc3)c3ccc4nc(-c5ccccc5)nc5ccc2c3c45)c1
InChIInChI=1S/C32H19BrN2/c33-23-13-7-12-22(18-23)27-19-26(20-8-3-1-4-9-20)24-14-16-28-31-29(17-15-25(27)30(24)31)35-32(34-28)21-10-5-2-6-11-21/h1-19H
InChIKeyOTNJOMKQLOXPNG-UHFFFAOYSA-N
MW511.42 g/mol
LogP9.14
Rot. Bonds3

About 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 58370882) has the molecular formula C32H19BrN2 and a molecular weight of 511.42 g/mol. Its IUPAC name is 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

Molecular Properties

Compound Name12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
PubChem CID58370882
Molecular FormulaC32H19BrN2
Molecular Weight511.42 g/mol
Exact Mass510.07
IUPAC Name12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESBrc1cccc(-c2cc(-c3ccccc3)c3ccc4nc(-c5ccccc5)nc5ccc2c3c45)c1
InChIInChI=1S/C32H19BrN2/c33-23-13-7-12-22(18-23)27-19-26(20-8-3-1-4-9-20)24-14-16-28-31-29(17-15-25(27)30(24)31)35-32(34-28)21-10-5-2-6-11-21/h1-19H
InChIKeyOTNJOMKQLOXPNG-UHFFFAOYSA-N
XLogP9.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The IUPAC name of 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 58370882) is 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.
What is the SMILES notation for 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The canonical SMILES for 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is Brc1cccc(-c2cc(-c3ccccc3)c3ccc4nc(-c5ccccc5)nc5ccc2c3c45)c1.
What is the InChIKey of 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The InChIKey is OTNJOMKQLOXPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19BrN2/c33-23-13-7-12-22(18-23)27-19-26(20-8-3-1-4-9-20)24-14-16-28-31-29(17-15-25(27)30(24)31)35-32(34-28)21-10-5-2-6-11-21/h1-19H.
What are the key properties of 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene has a molecular weight of 511.42 g/mol, XLogP of 9.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-bromophenyl)-6,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is sourced from PubChem (CID 58370882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).