4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene

C32H20N6S2 — CID 59500346

IUPAC4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene
SMILESc1ccc(-c2cc3c(s2)n2nccc2n3-c2cccc(-n3c4cc(-c5ccccc5)sc4n4nccc34)c2)cc1
InChIInChI=1S/C32H20N6S2/c1-3-8-21(9-4-1)27-19-25-31(39-27)37-29(14-16-33-37)35(25)23-12-7-13-24(18-23)36-26-20-28(22-10-5-2-6-11-22)40-32(26)38-30(36)15-17-34-38/h1-20H
InChIKeyANYPQHXPVUHPCF-UHFFFAOYSA-N
MW552.69 g/mol
LogP8.33
Rot. Bonds4

About 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene

4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene (PubChem CID 59500346) has the molecular formula C32H20N6S2 and a molecular weight of 552.69 g/mol. Its IUPAC name is 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene.

Molecular Properties

Compound Name4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene
PubChem CID59500346
Molecular FormulaC32H20N6S2
Molecular Weight552.69 g/mol
Exact Mass552.12
IUPAC Name4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene
SMILESc1ccc(-c2cc3c(s2)n2nccc2n3-c2cccc(-n3c4cc(-c5ccccc5)sc4n4nccc34)c2)cc1
InChIInChI=1S/C32H20N6S2/c1-3-8-21(9-4-1)27-19-25-31(39-27)37-29(14-16-33-37)35(25)23-12-7-13-24(18-23)36-26-20-28(22-10-5-2-6-11-22)40-32(26)38-30(36)15-17-34-38/h1-20H
InChIKeyANYPQHXPVUHPCF-UHFFFAOYSA-N
XLogP8.33
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
The IUPAC name of 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene (CID 59500346) is 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene.
What is the SMILES notation for 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
The canonical SMILES for 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene is c1ccc(-c2cc3c(s2)n2nccc2n3-c2cccc(-n3c4cc(-c5ccccc5)sc4n4nccc34)c2)cc1.
What is the InChIKey of 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
The InChIKey is ANYPQHXPVUHPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N6S2/c1-3-8-21(9-4-1)27-19-25-31(39-27)37-29(14-16-33-37)35(25)23-12-7-13-24(18-23)36-26-20-28(22-10-5-2-6-11-22)40-32(26)38-30(36)15-17-34-38/h1-20H.
What are the key properties of 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene has a molecular weight of 552.69 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[3-(4-phenyl-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraen-7-yl)phenyl]-3-thia-1,7,11-triazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene is sourced from PubChem (CID 59500346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).