N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine

C₆₆H₄₈FN₃ — CID 59171770

About N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine

N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine (PubChem CID 59171770) has the molecular formula C₆₆H₄₈FN₃ and a molecular weight of 902.13 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine
• PubChem CID: 59171770
• Molecular Formula: C₆₆H₄₈FN₃
• Molecular Weight: 902.13 g/mol
• Exact Mass: 901.38
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(F)cc5)ccc3-4)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
• InChI: InChI=1S/C66H48FN3/c1-65(2)57-19-11-8-16-49(57)51-32-28-47(39-59(51)65)68(46-30-35-64-56(38-46)54-18-10-13-21-62(54)69(64)44-14-6-5-7-15-44)48-29-33-52-50-31-22-42(37-58(50)66(3,4)60(52)40-48)41-23-34-63-55(36-41)53-17-9-12-20-61(53)70(63)45-26-24-43(67)25-27-45/h5-40H,1-4H3
• InChIKey: MLYMNAKUHBCPHL-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.13
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine (CID 59171770) is N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(F)cc5)ccc3-4)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine?

The InChIKey is MLYMNAKUHBCPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48FN3/c1-65(2)57-19-11-8-16-49(57)51-32-28-47(39-59(51)65)68(46-30-35-64-56(38-46)54-18-10-13-21-62(54)69(64)44-14-6-5-7-15-44)48-29-33-52-50-31-22-42(37-58(50)66(3,4)60(52)40-48)41-23-34-63-55(36-41)53-17-9-12-20-61(53)70(63)45-26-24-43(67)25-27-45/h5-40H,1-4H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine?

N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine has a molecular weight of 902.13 g/mol, XLogP of 17.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-[7-[9-(4-fluorophenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-phenylcarbazol-3-amine is sourced from PubChem (CID 59171770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59171770 — identifiers, structure, computed properties (public domain)

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