cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane

C66H48N2S — CID 170077893

About cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane

cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane (PubChem CID 170077893) has the molecular formula C66H48N2S and a molecular weight of 901.19 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane
• PubChem CID: 170077893
• Molecular Formula: C66H48N2S
• Molecular Weight: 901.19 g/mol
• Exact Mass: 900.35
• IUPAC Name: cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane
• SMILES: C1=CCCC(S(c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc43)c2)=C1
• InChI: InChI=1S/C66H48N2S/c1-6-21-47(22-7-1)51-41-52(48-23-8-2-9-24-48)43-54(42-51)68-64-36-19-17-34-60(64)62-45-50(38-40-66(62)68)49-37-39-65-61(44-49)59-33-16-18-35-63(59)67(65)53-25-20-32-58(46-53)69(55-26-10-3-11-27-55,56-28-12-4-13-29-56)57-30-14-5-15-31-57/h1-14,16-30,32-46H,15,31H2
• InChIKey: VYIYBEFAWHIBQV-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.19
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane?

The IUPAC name of cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane (CID 170077893) is cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane.

What is the SMILES notation for cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane?

The canonical SMILES for cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane is C1=CCCC(S(c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc43)c2)=C1.

What is the InChIKey of cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane?

The InChIKey is VYIYBEFAWHIBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2S/c1-6-21-47(22-7-1)51-41-52(48-23-8-2-9-24-48)43-54(42-51)68-64-36-19-17-34-60(64)62-45-50(38-40-66(62)68)49-37-39-65-61(44-49)59-33-16-18-35-63(59)67(65)53-25-20-32-58(46-53)69(55-26-10-3-11-27-55,56-28-12-4-13-29-56)57-30-14-5-15-31-57/h1-14,16-30,32-46H,15,31H2.

What are the key properties of cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane?

cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane has a molecular weight of 901.19 g/mol, XLogP of 18.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane is sourced from PubChem (CID 170077893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).