17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C20H12BrN — CID 88867954

IUPAC17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESBrc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1
InChIInChI=1S/C20H12BrN/c21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18/h1-11,22H
InChIKeyHPNBCGKHGLWWJA-UHFFFAOYSA-N
MW346.23 g/mol
LogP6.39
Rot. Bonds

About 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 88867954) has the molecular formula C20H12BrN and a molecular weight of 346.23 g/mol. Its IUPAC name is 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID88867954
Molecular FormulaC20H12BrN
Molecular Weight346.23 g/mol
Exact Mass345.02
IUPAC Name17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESBrc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1
InChIInChI=1S/C20H12BrN/c21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18/h1-11,22H
InChIKeyHPNBCGKHGLWWJA-UHFFFAOYSA-N
XLogP6.39
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.23
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 88867954) is 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is Brc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1.
What is the InChIKey of 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is HPNBCGKHGLWWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN/c21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18/h1-11,22H.
What are the key properties of 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 346.23 g/mol, XLogP of 6.39, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 88867954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).