21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C27H14BrN — CID 144984932

IUPAC21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESBrC1=C=C=C(c2nc3c4ccccc4c4ccccc4c3c3ccccc23)C=C1
InChIInChI=1S/C27H14BrN/c28-18-15-13-17(14-16-18)26-24-12-6-4-10-22(24)25-21-9-3-1-7-19(21)20-8-2-5-11-23(20)27(25)29-26/h1-13,15H
InChIKeyGAIYRAOEZSBBMP-UHFFFAOYSA-N
MW432.32 g/mol
LogP7.68
Rot. Bonds1

About 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 144984932) has the molecular formula C27H14BrN and a molecular weight of 432.32 g/mol. Its IUPAC name is 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID144984932
Molecular FormulaC27H14BrN
Molecular Weight432.32 g/mol
Exact Mass431.03
IUPAC Name21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESBrC1=C=C=C(c2nc3c4ccccc4c4ccccc4c3c3ccccc23)C=C1
InChIInChI=1S/C27H14BrN/c28-18-15-13-17(14-16-18)26-24-12-6-4-10-22(24)25-21-9-3-1-7-19(21)20-8-2-5-11-23(20)27(25)29-26/h1-13,15H
InChIKeyGAIYRAOEZSBBMP-UHFFFAOYSA-N
XLogP7.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 144984932) is 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is BrC1=C=C=C(c2nc3c4ccccc4c4ccccc4c3c3ccccc23)C=C1.
What is the InChIKey of 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is GAIYRAOEZSBBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14BrN/c28-18-15-13-17(14-16-18)26-24-12-6-4-10-22(24)25-21-9-3-1-7-19(21)20-8-2-5-11-23(20)27(25)29-26/h1-13,15H.
What are the key properties of 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 432.32 g/mol, XLogP of 7.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 144984932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).