[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane

C78H52N2S4 — CID 130411696

About [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane

[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane (PubChem CID 130411696) has the molecular formula C78H52N2S4 and a molecular weight of 1145.56 g/mol. Its IUPAC name is [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane
• PubChem CID: 130411696
• Molecular Formula: C78H52N2S4
• Molecular Weight: 1145.56 g/mol
• Exact Mass: 1144.30
• IUPAC Name: [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane
• SMILES: c1ccc(S(c2ccccc2)(c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c2ccc3sc4ccc(S(c5ccccc5)(c5ccccc5)c5cccc6c5sc5ccccc56)cc4c3c2)cc1
• InChI: InChI=1S/C78H52N2S4/c1-5-24-55(25-6-1)83(56-26-7-2-8-27-56,59-32-21-23-53(49-59)79-72-40-19-15-35-64(72)67-50-54(43-46-73(67)79)80-70-38-17-13-33-62(70)63-34-14-18-39-71(63)80)60-44-47-75-68(51-60)69-52-61(45-48-76(69)81-75)84(57-28-9-3-10-29-57,58-30-11-4-12-31-58)77-42-22-37-66-65-36-16-20-41-74(65)82-78(66)77/h1-52H
• InChIKey: KWEYYPQHAUNHHY-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.56
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane?

The IUPAC name of [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane (CID 130411696) is [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane.

What is the SMILES notation for [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane?

The canonical SMILES for [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c2ccc3sc4ccc(S(c5ccccc5)(c5ccccc5)c5cccc6c5sc5ccccc56)cc4c3c2)cc1.

What is the InChIKey of [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane?

The InChIKey is KWEYYPQHAUNHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52N2S4/c1-5-24-55(25-6-1)83(56-26-7-2-8-27-56,59-32-21-23-53(49-59)79-72-40-19-15-35-64(72)67-50-54(43-46-73(67)79)80-70-38-17-13-33-62(70)63-34-14-18-39-71(63)80)60-44-47-75-68(51-60)69-52-61(45-48-76(69)81-75)84(57-28-9-3-10-29-57,58-30-11-4-12-31-58)77-42-22-37-66-65-36-16-20-41-74(65)82-78(66)77/h1-52H.

What are the key properties of [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane?

[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane has a molecular weight of 1145.56 g/mol, XLogP of 23.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane is sourced from PubChem (CID 130411696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).