N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

C52H42N2 — CID 154950141

About N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 154950141) has the molecular formula C52H42N2 and a molecular weight of 694.92 g/mol. Its IUPAC name is N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 154950141
• Molecular Formula: C52H42N2
• Molecular Weight: 694.92 g/mol
• Exact Mass: 694.33
• IUPAC Name: N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: C#C/C=C\C1C(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)ccc2N1c1ccccc1
• InChI: InChI=1S/C52H42N2/c1-5-6-21-50-36(2)47-34-40(26-33-51(47)54(50)41-17-11-8-12-18-41)39-24-29-43(30-25-39)53(42-27-22-38(23-28-42)37-15-9-7-10-16-37)44-31-32-46-45-19-13-14-20-48(45)52(3,4)49(46)35-44/h1,6-36,50H,2-4H3/b21-6-
• InChIKey: ALYXUNFVMQOZSI-MPUCSWFWSA-N
• XLogP: 13.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.92
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (CID 154950141) is N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is C#C/C=C\C1C(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)ccc2N1c1ccccc1.

What is the InChIKey of N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is ALYXUNFVMQOZSI-MPUCSWFWSA-N. The full InChI is InChI=1S/C52H42N2/c1-5-6-21-50-36(2)47-34-40(26-33-51(47)54(50)41-17-11-8-12-18-41)39-24-29-43(30-25-39)53(42-27-22-38(23-28-42)37-15-9-7-10-16-37)44-31-32-46-45-19-13-14-20-48(45)52(3,4)49(46)35-44/h1,6-36,50H,2-4H3/b21-6-.

What are the key properties of N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 694.92 g/mol, XLogP of 13.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(Z)-but-1-en-3-ynyl]-3-methyl-1-phenyl-2,3-dihydroindol-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 154950141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).