3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole

C47H35N3 — CID 146395938

About 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole

3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole (PubChem CID 146395938) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole.

Molecular Properties

• Compound Name: 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
• PubChem CID: 146395938
• Molecular Formula: C47H35N3
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.28
• IUPAC Name: 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(C6CN6)c5)ccc43)cc21
• InChI: InChI=1S/C47H35N3/c1-47(2)40-15-6-3-12-34(40)35-21-20-33(27-41(35)47)50-44-17-8-5-14-37(44)39-26-30(19-23-46(39)50)29-18-22-45-38(25-29)36-13-4-7-16-43(36)49(45)32-11-9-10-31(24-32)42-28-48-42/h3-27,42,48H,28H2,1-2H3
• InChIKey: VMJMKEQGHCVMEP-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 31.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

The IUPAC name of 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole (CID 146395938) is 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole.

What is the SMILES notation for 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

The canonical SMILES for 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(C6CN6)c5)ccc43)cc21.

What is the InChIKey of 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

The InChIKey is VMJMKEQGHCVMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3/c1-47(2)40-15-6-3-12-34(40)35-21-20-33(27-41(35)47)50-44-17-8-5-14-37(44)39-26-30(19-23-46(39)50)29-18-22-45-38(25-29)36-13-4-7-16-43(36)49(45)32-11-9-10-31(24-32)42-28-48-42/h3-27,42,48H,28H2,1-2H3.

What are the key properties of 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole has a molecular weight of 641.82 g/mol, XLogP of 11.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-(aziridin-2-yl)phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole is sourced from PubChem (CID 146395938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).