7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide

C64H44N4S — CID 170412651

About 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide

7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide (PubChem CID 170412651) has the molecular formula C64H44N4S and a molecular weight of 901.15 g/mol. Its IUPAC name is 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide.

Molecular Properties

• Compound Name: 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide
• PubChem CID: 170412651
• Molecular Formula: C64H44N4S
• Molecular Weight: 901.15 g/mol
• Exact Mass: 900.33
• IUPAC Name: 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide
• SMILES: [H]/N=C(/N=C(\N=C\c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cccc2sc3cc(-n4c5ccccc5c5cc6ccccc6cc54)ccc3c12)c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C64H44N4S/c1-64(2)55-25-13-11-22-49(55)50-30-28-45(36-56(50)64)62(65)67-63(66-39-40-32-46(41-16-5-3-6-17-41)34-47(33-40)42-18-7-4-8-19-42)53-24-15-27-59-61(53)52-31-29-48(38-60(52)69-59)68-57-26-14-12-23-51(57)54-35-43-20-9-10-21-44(43)37-58(54)68/h3-39,65H,1-2H3/b65-62+,66-39+,67-63-
• InChIKey: PJETYYMOVRJPBX-AODKVITASA-N
• XLogP: 16.84
• TPSA: 53.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.15
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide?

The IUPAC name of 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide (CID 170412651) is 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide.

What is the SMILES notation for 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide?

The canonical SMILES for 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide is [H]/N=C(/N=C(\N=C\c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cccc2sc3cc(-n4c5ccccc5c5cc6ccccc6cc54)ccc3c12)c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide?

The InChIKey is PJETYYMOVRJPBX-AODKVITASA-N. The full InChI is InChI=1S/C64H44N4S/c1-64(2)55-25-13-11-22-49(55)50-30-28-45(36-56(50)64)62(65)67-63(66-39-40-32-46(41-16-5-3-6-17-41)34-47(33-40)42-18-7-4-8-19-42)53-24-15-27-59-61(53)52-31-29-48(38-60(52)69-59)68-57-26-14-12-23-51(57)54-35-43-20-9-10-21-44(43)37-58(54)68/h3-39,65H,1-2H3/b65-62+,66-39+,67-63-.

What are the key properties of 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide?

7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide has a molecular weight of 901.15 g/mol, XLogP of 16.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide is sourced from PubChem (CID 170412651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).