4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C28H14Br2N2S4 — CID 90078424

IUPAC4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESBrc1cc2c(s1)c1sc(-c3cc4c(s3)c3sc(Br)cc3n4-c3ccccc3)cc1n2-c1ccccc1
InChIInChI=1S/C28H14Br2N2S4/c29-23-13-19-27(35-23)25-17(31(19)15-7-3-1-4-8-15)11-21(33-25)22-12-18-26(34-22)28-20(14-24(30)36-28)32(18)16-9-5-2-6-10-16/h1-14H
InChIKeyOBCNLZSAXGEONR-UHFFFAOYSA-N
MW666.51 g/mol
LogP11.32
Rot. Bonds3

About 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 90078424) has the molecular formula C28H14Br2N2S4 and a molecular weight of 666.51 g/mol. Its IUPAC name is 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID90078424
Molecular FormulaC28H14Br2N2S4
Molecular Weight666.51 g/mol
Exact Mass663.84
IUPAC Name4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESBrc1cc2c(s1)c1sc(-c3cc4c(s3)c3sc(Br)cc3n4-c3ccccc3)cc1n2-c1ccccc1
InChIInChI=1S/C28H14Br2N2S4/c29-23-13-19-27(35-23)25-17(31(19)15-7-3-1-4-8-15)11-21(33-25)22-12-18-26(34-22)28-20(14-24(30)36-28)32(18)16-9-5-2-6-10-16/h1-14H
InChIKeyOBCNLZSAXGEONR-UHFFFAOYSA-N
XLogP11.32
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.51
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 90078424) is 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is Brc1cc2c(s1)c1sc(-c3cc4c(s3)c3sc(Br)cc3n4-c3ccccc3)cc1n2-c1ccccc1.
What is the InChIKey of 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is OBCNLZSAXGEONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Br2N2S4/c29-23-13-19-27(35-23)25-17(31(19)15-7-3-1-4-8-15)11-21(33-25)22-12-18-26(34-22)28-20(14-24(30)36-28)32(18)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 666.51 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(10-bromo-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 90078424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).