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

C32H18Br2N2 — CID 58370892

IUPAC12,14-bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)c3ccc4nc(-c5ccccc5)nc5ccc2c3c54)cc1
InChIInChI=1S/C32H18Br2N2/c33-22-10-6-19(7-11-22)26-18-27(20-8-12-23(34)13-9-20)25-15-17-29-31-28(16-14-24(26)30(25)31)35-32(36-29)21-4-2-1-3-5-21/h1-18H
InChIKeyKCHKDHQKLDWVIH-UHFFFAOYSA-N
MW590.32 g/mol
LogP9.90
Rot. Bonds3

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

12,14-bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 58370892) has the molecular formula C32H18Br2N2 and a molecular weight of 590.32 g/mol. Its IUPAC name is 12,14-bis(4-bromophenyl)-6-phenyl-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 Name12,14-bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
PubChem CID58370892
Molecular FormulaC32H18Br2N2
Molecular Weight590.32 g/mol
Exact Mass587.98
IUPAC Name12,14-bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)c3ccc4nc(-c5ccccc5)nc5ccc2c3c54)cc1
InChIInChI=1S/C32H18Br2N2/c33-22-10-6-19(7-11-22)26-18-27(20-8-12-23(34)13-9-20)25-15-17-29-31-28(16-14-24(26)30(25)31)35-32(36-29)21-4-2-1-3-5-21/h1-18H
InChIKeyKCHKDHQKLDWVIH-UHFFFAOYSA-N
XLogP9.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.32
LogP ≤ 59.90
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 12,14-bis(4-bromophenyl)-6-phenyl-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 12,14-bis(4-bromophenyl)-6-phenyl-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 12,14-bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 58370892) is 12,14-bis(4-bromophenyl)-6-phenyl-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 12,14-bis(4-bromophenyl)-6-phenyl-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 12,14-bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is Brc1ccc(-c2cc(-c3ccc(Br)cc3)c3ccc4nc(-c5ccccc5)nc5ccc2c3c54)cc1.
What is the InChIKey of 12,14-bis(4-bromophenyl)-6-phenyl-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 KCHKDHQKLDWVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18Br2N2/c33-22-10-6-19(7-11-22)26-18-27(20-8-12-23(34)13-9-20)25-15-17-29-31-28(16-14-24(26)30(25)31)35-32(36-29)21-4-2-1-3-5-21/h1-18H.
What are the key properties of 12,14-bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
12,14-bis(4-bromophenyl)-6-phenyl-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 590.32 g/mol, XLogP of 9.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-bis(4-bromophenyl)-6-phenyl-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 58370892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).