14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C25H14BrNS — CID 118625945

IUPAC14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESBrc1cccc(-c2nc3ccccc3c3c2ccc2sc4ccccc4c23)c1
InChIInChI=1S/C25H14BrNS/c26-16-7-5-6-15(14-16)25-19-12-13-22-24(18-9-2-4-11-21(18)28-22)23(19)17-8-1-3-10-20(17)27-25/h1-14H
InChIKeyKQNRWUZBTBRRMA-UHFFFAOYSA-N
MW440.37 g/mol
LogP8.19
Rot. Bonds1

About 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 118625945) has the molecular formula C25H14BrNS and a molecular weight of 440.37 g/mol. Its IUPAC name is 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID118625945
Molecular FormulaC25H14BrNS
Molecular Weight440.37 g/mol
Exact Mass439.00
IUPAC Name14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESBrc1cccc(-c2nc3ccccc3c3c2ccc2sc4ccccc4c23)c1
InChIInChI=1S/C25H14BrNS/c26-16-7-5-6-15(14-16)25-19-12-13-22-24(18-9-2-4-11-21(18)28-22)23(19)17-8-1-3-10-20(17)27-25/h1-14H
InChIKeyKQNRWUZBTBRRMA-UHFFFAOYSA-N
XLogP8.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009881
14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067395
19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164940105
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
6-(3,5-dibromophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129086165
3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 151918543
14-phenyl-8-triphenylen-2-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 163628646
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009995
14-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123859
2-bromo-4-dibenzothiophen-3-ylquinazoline
CID 134362510
15-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166051
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458

Frequently Asked Questions

What is the IUPAC name of 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 118625945) is 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is Brc1cccc(-c2nc3ccccc3c3c2ccc2sc4ccccc4c23)c1.
What is the InChIKey of 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is KQNRWUZBTBRRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrNS/c26-16-7-5-6-15(14-16)25-19-12-13-22-24(18-9-2-4-11-21(18)28-22)23(19)17-8-1-3-10-20(17)27-25/h1-14H.
What are the key properties of 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 440.37 g/mol, XLogP of 8.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 118625945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).