6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

C38H20Br4N2 — CID 102457644

IUPAC6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESBrc1ccc(-c2nc3ccc4nc(-c5ccc(Br)cc5)c(-c5ccc(Br)cc5)c5ccc(c2-c2ccc(Br)cc2)c3c45)cc1
InChIInChI=1S/C38H20Br4N2/c39-25-9-1-21(2-10-25)33-29-17-18-30-34(22-3-11-26(40)12-4-22)38(24-7-15-28(42)16-8-24)44-32-20-19-31(35(29)36(30)32)43-37(33)23-5-13-27(41)14-6-23/h1-20H
InChIKeyOSPZJQXVFPKGQF-UHFFFAOYSA-N
MW824.21 g/mol
LogP13.09
Rot. Bonds4

About 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (PubChem CID 102457644) has the molecular formula C38H20Br4N2 and a molecular weight of 824.21 g/mol. Its IUPAC name is 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.

Molecular Properties

Compound Name6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
PubChem CID102457644
Molecular FormulaC38H20Br4N2
Molecular Weight824.21 g/mol
Exact Mass819.84
IUPAC Name6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESBrc1ccc(-c2nc3ccc4nc(-c5ccc(Br)cc5)c(-c5ccc(Br)cc5)c5ccc(c2-c2ccc(Br)cc2)c3c45)cc1
InChIInChI=1S/C38H20Br4N2/c39-25-9-1-21(2-10-25)33-29-17-18-30-34(22-3-11-26(40)12-4-22)38(24-7-15-28(42)16-8-24)44-32-20-19-31(35(29)36(30)32)43-37(33)23-5-13-27(41)14-6-23/h1-20H
InChIKeyOSPZJQXVFPKGQF-UHFFFAOYSA-N
XLogP13.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.21
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The IUPAC name of 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (CID 102457644) is 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.
What is the SMILES notation for 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The canonical SMILES for 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is Brc1ccc(-c2nc3ccc4nc(-c5ccc(Br)cc5)c(-c5ccc(Br)cc5)c5ccc(c2-c2ccc(Br)cc2)c3c45)cc1.
What is the InChIKey of 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The InChIKey is OSPZJQXVFPKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20Br4N2/c39-25-9-1-21(2-10-25)33-29-17-18-30-34(22-3-11-26(40)12-4-22)38(24-7-15-28(42)16-8-24)44-32-20-19-31(35(29)36(30)32)43-37(33)23-5-13-27(41)14-6-23/h1-20H.
What are the key properties of 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene has a molecular weight of 824.21 g/mol, XLogP of 13.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,12,13-tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is sourced from PubChem (CID 102457644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).