18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

C28H16BrN — CID 88555056

IUPAC18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
SMILESBrc1ccc2ccc3cc4[nH]c5cc(-c6ccccc6)ccc5c4c4ccc1c2c34
InChIInChI=1S/C28H16BrN/c29-23-13-9-17-6-7-19-15-25-28(22-12-11-20(23)26(17)27(19)22)21-10-8-18(14-24(21)30-25)16-4-2-1-3-5-16/h1-15,30H
InChIKeyKDBRSFHQKRLBLK-UHFFFAOYSA-N
MW446.35 g/mol
LogP8.65
Rot. Bonds1

About 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (PubChem CID 88555056) has the molecular formula C28H16BrN and a molecular weight of 446.35 g/mol. Its IUPAC name is 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
PubChem CID88555056
Molecular FormulaC28H16BrN
Molecular Weight446.35 g/mol
Exact Mass445.05
IUPAC Name18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
SMILESBrc1ccc2ccc3cc4[nH]c5cc(-c6ccccc6)ccc5c4c4ccc1c2c34
InChIInChI=1S/C28H16BrN/c29-23-13-9-17-6-7-19-15-25-28(22-12-11-20(23)26(17)27(19)22)21-10-8-18(14-24(21)30-25)16-4-2-1-3-5-16/h1-15,30H
InChIKeyKDBRSFHQKRLBLK-UHFFFAOYSA-N
XLogP8.65
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (CID 88555056) is 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is Brc1ccc2ccc3cc4[nH]c5cc(-c6ccccc6)ccc5c4c4ccc1c2c34.
What is the InChIKey of 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The InChIKey is KDBRSFHQKRLBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BrN/c29-23-13-9-17-6-7-19-15-25-28(22-12-11-20(23)26(17)27(19)22)21-10-8-18(14-24(21)30-25)16-4-2-1-3-5-16/h1-15,30H.
What are the key properties of 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene has a molecular weight of 446.35 g/mol, XLogP of 8.65, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 88555056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).