14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C28H17BrN2 — CID 135018013

IUPAC14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESBrc1cccc(-c2c3ccc4c5ccccc5[nH]c4c3cc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C28H17BrN2/c29-17-7-5-6-16(14-17)26-19-12-13-20-18-8-1-3-10-23(18)31-28(20)22(19)15-25-27(26)21-9-2-4-11-24(21)30-25/h1-15,30-31H
InChIKeyDMHOALRZBABLIU-UHFFFAOYSA-N
MW461.36 g/mol
LogP8.54
Rot. Bonds1

About 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 135018013) has the molecular formula C28H17BrN2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
PubChem CID135018013
Molecular FormulaC28H17BrN2
Molecular Weight461.36 g/mol
Exact Mass460.06
IUPAC Name14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESBrc1cccc(-c2c3ccc4c5ccccc5[nH]c4c3cc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C28H17BrN2/c29-17-7-5-6-16(14-17)26-19-12-13-20-18-8-1-3-10-23(18)31-28(20)22(19)15-25-27(26)21-9-2-4-11-24(21)30-25/h1-15,30-31H
InChIKeyDMHOALRZBABLIU-UHFFFAOYSA-N
XLogP8.54
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 135018013) is 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is Brc1cccc(-c2c3ccc4c5ccccc5[nH]c4c3cc3[nH]c4ccccc4c23)c1.
What is the InChIKey of 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The InChIKey is DMHOALRZBABLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2/c29-17-7-5-6-16(14-17)26-19-12-13-20-18-8-1-3-10-23(18)31-28(20)22(19)15-25-27(26)21-9-2-4-11-24(21)30-25/h1-15,30-31H.
What are the key properties of 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 461.36 g/mol, XLogP of 8.54, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-bromophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 135018013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).