3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine

C77H46N2S — CID 135254958

About 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine

3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine (PubChem CID 135254958) has the molecular formula C77H46N2S and a molecular weight of 1031.30 g/mol. Its IUPAC name is 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine
• PubChem CID: 135254958
• Molecular Formula: C77H46N2S
• Molecular Weight: 1031.30 g/mol
• Exact Mass: 1030.34
• IUPAC Name: 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine
• SMILES: c1cc(-c2cc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cc3c4ccccc4c4ccccc4c3cn2)c1
• InChI: InChI=1S/C77H46N2S/c1-2-23-61-57(19-1)58-20-3-6-24-62(58)70-44-48(35-36-65(61)70)52-39-53(43-55(42-52)79-74-32-12-9-27-66(74)67-28-10-13-33-75(67)79)51-38-50(40-54(41-51)56-30-16-31-69-68-29-11-14-34-76(68)80-77(56)69)47-17-15-18-49(37-47)73-45-71-63-25-7-4-21-59(63)60-22-5-8-26-64(60)72(71)46-78-73/h1-46H
• InChIKey: MBVOIVQMYZMICQ-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.30
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine?

The IUPAC name of 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine (CID 135254958) is 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine.

What is the SMILES notation for 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine?

The canonical SMILES for 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine is c1cc(-c2cc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cc3c4ccccc4c4ccccc4c3cn2)c1.

What is the InChIKey of 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine?

The InChIKey is MBVOIVQMYZMICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H46N2S/c1-2-23-61-57(19-1)58-20-3-6-24-62(58)70-44-48(35-36-65(61)70)52-39-53(43-55(42-52)79-74-32-12-9-27-66(74)67-28-10-13-33-75(67)79)51-38-50(40-54(41-51)56-30-16-31-69-68-29-11-14-34-76(68)80-77(56)69)47-17-15-18-49(37-47)73-45-71-63-25-7-4-21-59(63)60-22-5-8-26-64(60)72(71)46-78-73/h1-46H.

What are the key properties of 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine?

3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine has a molecular weight of 1031.30 g/mol, XLogP of 21.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(3-carbazol-9-yl-5-triphenylen-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]phenyl]phenanthro[9,10-c]pyridine is sourced from PubChem (CID 135254958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).