2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile

C74H50N4 — CID 154596877

About 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile

2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile (PubChem CID 154596877) has the molecular formula C74H50N4 and a molecular weight of 995.24 g/mol. Its IUPAC name is 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 154596877
• Molecular Formula: C74H50N4
• Molecular Weight: 995.24 g/mol
• Exact Mass: 994.40
• IUPAC Name: 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-c2ccc3c(c2)-c2cc(-n4c5ccccc5c5ccccc54)ccc2C3(C)C)c(C#N)c(-c2ccccc2)c1-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4ccccc43)ccc1C2(C)C
• InChI: InChI=1S/C74H50N4/c1-73(2)60-36-32-47(40-55(60)57-42-49(34-38-62(57)73)77-64-28-16-12-24-51(64)52-25-13-17-29-65(52)77)69-59(44-75)68(45-20-8-6-9-21-45)71(72(76-5)70(69)46-22-10-7-11-23-46)48-33-37-61-56(41-48)58-43-50(35-39-63(58)74(61,3)4)78-66-30-18-14-26-53(66)54-27-15-19-31-67(54)78/h6-43H,1-4H3
• InChIKey: YUVIISOTMUDXSW-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.24
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile (CID 154596877) is 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-c2ccc3c(c2)-c2cc(-n4c5ccccc5c5ccccc54)ccc2C3(C)C)c(C#N)c(-c2ccccc2)c1-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4ccccc43)ccc1C2(C)C.

What is the InChIKey of 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is YUVIISOTMUDXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50N4/c1-73(2)60-36-32-47(40-55(60)57-42-49(34-38-62(57)73)77-64-28-16-12-24-51(64)52-25-13-17-29-65(52)77)69-59(44-75)68(45-20-8-6-9-21-45)71(72(76-5)70(69)46-22-10-7-11-23-46)48-33-37-61-56(41-48)58-43-50(35-39-63(58)74(61,3)4)78-66-30-18-14-26-53(66)54-27-15-19-31-67(54)78/h6-43H,1-4H3.

What are the key properties of 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile?

2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 995.24 g/mol, XLogP of 19.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 154596877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).