9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole

C74H45NS2 — CID 87156483

About 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole

9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole (PubChem CID 87156483) has the molecular formula C74H45NS2 and a molecular weight of 1012.32 g/mol. Its IUPAC name is 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole
• PubChem CID: 87156483
• Molecular Formula: C74H45NS2
• Molecular Weight: 1012.32 g/mol
• Exact Mass: 1011.30
• IUPAC Name: 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5cc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc5c5ccc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)cc54)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C74H45NS2/c1-4-18-46(19-5-1)53-28-14-32-63-65-34-16-30-55(73(65)76-71(53)63)50-38-42-57-58-43-39-51(56-31-17-35-66-64-33-15-29-54(72(64)77-74(56)66)47-20-6-2-7-21-47)45-68(58)75(67(57)44-50)52-40-36-49(37-41-52)70-61-26-12-10-24-59(61)69(48-22-8-3-9-23-48)60-25-11-13-27-62(60)70/h1-45H
• InChIKey: OHUUQGJIZCJEKE-UHFFFAOYSA-N
• XLogP: 21.83
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.32
LogP ≤ 5	21.83
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-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole?

The IUPAC name of 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole (CID 87156483) is 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole.

What is the SMILES notation for 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole?

The canonical SMILES for 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole is c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5cc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc5c5ccc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)cc54)cc3)c3ccccc23)cc1.

What is the InChIKey of 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole?

The InChIKey is OHUUQGJIZCJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H45NS2/c1-4-18-46(19-5-1)53-28-14-32-63-65-34-16-30-55(73(65)76-71(53)63)50-38-42-57-58-43-39-51(56-31-17-35-66-64-33-15-29-54(72(64)77-74(56)66)47-20-6-2-7-21-47)45-68(58)75(67(57)44-50)52-40-36-49(37-41-52)70-61-26-12-10-24-59(61)69(48-22-8-3-9-23-48)60-25-11-13-27-62(60)70/h1-45H.

What are the key properties of 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole?

9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole has a molecular weight of 1012.32 g/mol, XLogP of 21.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole is sourced from PubChem (CID 87156483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).