5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine

C74H49N3 — CID 145335074

About 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine

5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine (PubChem CID 145335074) has the molecular formula C74H49N3 and a molecular weight of 980.23 g/mol. Its IUPAC name is 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine.

Molecular Properties

• Compound Name: 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine
• PubChem CID: 145335074
• Molecular Formula: C74H49N3
• Molecular Weight: 980.23 g/mol
• Exact Mass: 979.39
• IUPAC Name: 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4cc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c4cc5ccccc5cc43)cc21
• InChI: InChI=1S/C74H49N3/c1-73(2)62-29-13-8-23-52(62)56-38-35-49(43-66(56)73)77-69-42-47-20-7-6-19-46(47)41-61(69)59-40-37-51(45-71(59)77)75(50-36-39-58-57-27-12-17-33-67(57)76(70(58)44-50)48-21-4-3-5-22-48)68-34-18-28-60-55-26-11-16-32-65(55)74(72(60)68)63-30-14-9-24-53(63)54-25-10-15-31-64(54)74/h3-45H,1-2H3
• InChIKey: DYXLHOCTSKWBAJ-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.23
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine?

The IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine (CID 145335074) is 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine.

What is the SMILES notation for 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine?

The canonical SMILES for 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine is CC1(C)c2ccccc2-c2ccc(-n3c4cc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c4cc5ccccc5cc43)cc21.

What is the InChIKey of 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine?

The InChIKey is DYXLHOCTSKWBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H49N3/c1-73(2)62-29-13-8-23-52(62)56-38-35-49(43-66(56)73)77-69-42-47-20-7-6-19-46(47)41-61(69)59-40-37-51(45-71(59)77)75(50-36-39-58-57-27-12-17-33-67(57)76(70(58)44-50)48-21-4-3-5-22-48)68-34-18-28-60-55-26-11-16-32-65(55)74(72(60)68)63-30-14-9-24-53(63)54-25-10-15-31-64(54)74/h3-45H,1-2H3.

What are the key properties of 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine?

5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine has a molecular weight of 980.23 g/mol, XLogP of 19.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,9-dimethylfluoren-2-yl)-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-1-yl)benzo[b]carbazol-3-amine is sourced from PubChem (CID 145335074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).