9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole

C87H55NS2 — CID 123634653

About 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole

9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole (PubChem CID 123634653) has the molecular formula C87H55NS2 and a molecular weight of 1178.54 g/mol. Its IUPAC name is 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole.

Molecular Properties

• Compound Name: 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole
• PubChem CID: 123634653
• Molecular Formula: C87H55NS2
• Molecular Weight: 1178.54 g/mol
• Exact Mass: 1177.38
• IUPAC Name: 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole
• SMILES: C1=CCC=CC(c2c3ccccc3c(-c3cccc(-n4c5cc(-c6cc(-c7ccccc7)cc7c6sc6ccc(-c8ccccc8)cc67)ccc5c5ccc(-c6cc(-c7ccccc7)cc7c6sc6ccc(-c8ccccc8)cc67)cc54)c3)c3ccccc23)=C1
• InChI: InChI=1S/C87H55NS2/c1-2-8-31-59(30-7-1)84-70-34-17-19-36-72(70)85(73-37-20-18-35-71(73)84)64-32-21-33-67(46-64)88-80-53-62(74-49-65(57-26-13-5-14-27-57)51-78-76-47-60(55-22-9-3-10-23-55)40-44-82(76)89-86(74)78)38-42-68(80)69-43-39-63(54-81(69)88)75-50-66(58-28-15-6-16-29-58)52-79-77-48-61(56-24-11-4-12-25-56)41-45-83(77)90-87(75)79/h1,3-54H,2H2
• InChIKey: RUXBOZRJIIEVHE-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.54
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole?

The IUPAC name of 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole (CID 123634653) is 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole.

What is the SMILES notation for 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole?

The canonical SMILES for 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole is C1=CCC=CC(c2c3ccccc3c(-c3cccc(-n4c5cc(-c6cc(-c7ccccc7)cc7c6sc6ccc(-c8ccccc8)cc67)ccc5c5ccc(-c6cc(-c7ccccc7)cc7c6sc6ccc(-c8ccccc8)cc67)cc54)c3)c3ccccc23)=C1.

What is the InChIKey of 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole?

The InChIKey is RUXBOZRJIIEVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H55NS2/c1-2-8-31-59(30-7-1)84-70-34-17-19-36-72(70)85(73-37-20-18-35-71(73)84)64-32-21-33-67(46-64)88-80-53-62(74-49-65(57-26-13-5-14-27-57)51-78-76-47-60(55-22-9-3-10-23-55)40-44-82(76)89-86(74)78)38-42-68(80)69-43-39-63(54-81(69)88)75-50-66(58-28-15-6-16-29-58)52-79-77-48-61(56-24-11-4-12-25-56)41-45-83(77)90-87(75)79/h1,3-54H,2H2.

What are the key properties of 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole?

9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole has a molecular weight of 1178.54 g/mol, XLogP of 25.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(10-cyclohepta-1,3,6-trien-1-ylanthracen-9-yl)phenyl]-2,7-bis(2,8-diphenyldibenzothiophen-4-yl)carbazole is sourced from PubChem (CID 123634653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).