9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine

C72H51N — CID 170116614

About 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine

9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine (PubChem CID 170116614) has the molecular formula C72H51N and a molecular weight of 930.21 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine
• PubChem CID: 170116614
• Molecular Formula: C72H51N
• Molecular Weight: 930.21 g/mol
• Exact Mass: 929.40
• IUPAC Name: 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3cc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)ccc32)c2ccccc21
• InChI: InChI=1S/C72H51N/c1-71(2)66-35-17-19-37-68(66)72(69-38-20-18-36-67(69)71)64-34-16-14-32-60(64)63-47-52(44-45-65(63)72)73(51-42-40-49(41-43-51)62-46-50-24-6-7-26-54(50)56-28-10-13-31-59(56)62)70-39-21-15-33-61(70)58-30-12-11-29-57(58)55-27-9-8-25-53(55)48-22-4-3-5-23-48/h3-47H,1-2H3
• InChIKey: LJZLWCLQJWALNB-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.21
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine?

The IUPAC name of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine (CID 170116614) is 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine.

What is the SMILES notation for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine?

The canonical SMILES for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine is CC1(C)c2ccccc2C2(c3ccccc3-c3cc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)ccc32)c2ccccc21.

What is the InChIKey of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine?

The InChIKey is LJZLWCLQJWALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H51N/c1-71(2)66-35-17-19-37-68(66)72(69-38-20-18-36-67(69)71)64-34-16-14-32-60(64)63-47-52(44-45-65(63)72)73(51-42-40-49(41-43-51)62-46-50-24-6-7-26-54(50)56-28-10-13-31-59(56)62)70-39-21-15-33-61(70)58-30-12-11-29-57(58)55-27-9-8-25-53(55)48-22-4-3-5-23-48/h3-47H,1-2H3.

What are the key properties of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine?

9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine has a molecular weight of 930.21 g/mol, XLogP of 19.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine is sourced from PubChem (CID 170116614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).