4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline

C92H59N3S — CID 139571835

About 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline

4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 139571835) has the molecular formula C92H59N3S and a molecular weight of 1238.57 g/mol. Its IUPAC name is 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 139571835
• Molecular Formula: C92H59N3S
• Molecular Weight: 1238.57 g/mol
• Exact Mass: 1237.44
• IUPAC Name: 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5ccc6cc(-c7cccc8c7sc7ccc(-c9ccc(-n%10c%11ccccc%11c%11cc(-c%12ccc%13c(c%12)c%12ccccc%12n%13-c%12ccccc%12)ccc%11%10)cc9)cc78)ccc6c5c4)cc3)cc2)cc1
• InChI: InChI=1S/C92H59N3S/c1-4-15-60(16-5-1)62-31-43-74(44-32-62)93(75-45-33-63(34-46-75)61-17-6-2-7-18-61)76-47-35-64(36-48-76)67-29-27-66-28-30-71-55-72(39-51-78(71)83(66)56-67)79-23-14-24-82-86-59-68(42-54-91(86)96-92(79)82)65-37-49-77(50-38-65)95-88-26-13-11-22-81(88)85-58-70(41-53-90(85)95)69-40-52-89-84(57-69)80-21-10-12-25-87(80)94(89)73-19-8-3-9-20-73/h1-59H
• InChIKey: ZELYAHQTNOTRQZ-UHFFFAOYSA-N
• XLogP: 26.03
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.57
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline (CID 139571835) is 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5ccc6cc(-c7cccc8c7sc7ccc(-c9ccc(-n%10c%11ccccc%11c%11cc(-c%12ccc%13c(c%12)c%12ccccc%12n%13-c%12ccccc%12)ccc%11%10)cc9)cc78)ccc6c5c4)cc3)cc2)cc1.

What is the InChIKey of 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is ZELYAHQTNOTRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H59N3S/c1-4-15-60(16-5-1)62-31-43-74(44-32-62)93(75-45-33-63(34-46-75)61-17-6-2-7-18-61)76-47-35-64(36-48-76)67-29-27-66-28-30-71-55-72(39-51-78(71)83(66)56-67)79-23-14-24-82-86-59-68(42-54-91(86)96-92(79)82)65-37-49-77(50-38-65)95-88-26-13-11-22-81(88)85-58-70(41-53-90(85)95)69-40-52-89-84(57-69)80-21-10-12-25-87(80)94(89)73-19-8-3-9-20-73/h1-59H.

What are the key properties of 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline?

4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 1238.57 g/mol, XLogP of 26.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 139571835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).