buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine

C50H37N3 — CID 145273332

About buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine

buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine (PubChem CID 145273332) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine.

Molecular Properties

• Compound Name: buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine
• PubChem CID: 145273332
• Molecular Formula: C50H37N3
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.30
• IUPAC Name: buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine
• SMILES: C=CC=C.c1ccc(N(c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)cc2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C46H31N3.C4H6/c1-3-15-34(16-4-1)47(38-24-23-32-13-7-8-14-33(32)31-38)36-25-27-37(28-26-36)49-42-21-11-9-19-39(42)40-29-30-44-45(46(40)49)41-20-10-12-22-43(41)48(44)35-17-5-2-6-18-35;1-3-4-2/h1-31H;3-4H,1-2H2
• InChIKey: MQRGGVIJBKGQEO-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine?

The IUPAC name of buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine (CID 145273332) is buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine.

What is the SMILES notation for buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine?

The canonical SMILES for buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine is C=CC=C.c1ccc(N(c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)cc2)c2ccc3ccccc3c2)cc1.

What is the InChIKey of buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine?

The InChIKey is MQRGGVIJBKGQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3.C4H6/c1-3-15-34(16-4-1)47(38-24-23-32-13-7-8-14-33(32)31-38)36-25-27-37(28-26-36)49-42-21-11-9-19-39(42)40-29-30-44-45(46(40)49)41-20-10-12-22-43(41)48(44)35-17-5-2-6-18-35;1-3-4-2/h1-31H;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine?

buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine has a molecular weight of 679.87 g/mol, XLogP of 13.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;N-phenyl-N-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-amine is sourced from PubChem (CID 145273332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).