3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline

C49H30N2S — CID 146581692

About 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline

3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline (PubChem CID 146581692) has the molecular formula C49H30N2S and a molecular weight of 678.86 g/mol. Its IUPAC name is 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline.

Molecular Properties

• Compound Name: 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline
• PubChem CID: 146581692
• Molecular Formula: C49H30N2S
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.21
• IUPAC Name: 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline
• SMILES: c1ccc(-c2nc(-c3ccc(C4(c5ccc6c(c5)sc5ccccc56)c5ccccc5-c5ccccc54)cc3)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C49H30N2S/c1-2-13-32(14-3-1)47-46-36-15-5-4-12-31(36)24-29-43(46)50-48(51-47)33-22-25-34(26-23-33)49(41-19-9-6-16-37(41)38-17-7-10-20-42(38)49)35-27-28-40-39-18-8-11-21-44(39)52-45(40)30-35/h1-30H
• InChIKey: KUBMWZVZXHIWFK-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline?

The IUPAC name of 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline (CID 146581692) is 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline.

What is the SMILES notation for 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline?

The canonical SMILES for 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline is c1ccc(-c2nc(-c3ccc(C4(c5ccc6c(c5)sc5ccccc56)c5ccccc5-c5ccccc54)cc3)nc3ccc4ccccc4c23)cc1.

What is the InChIKey of 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline?

The InChIKey is KUBMWZVZXHIWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S/c1-2-13-32(14-3-1)47-46-36-15-5-4-12-31(36)24-29-43(46)50-48(51-47)33-22-25-34(26-23-33)49(41-19-9-6-16-37(41)38-17-7-10-20-42(38)49)35-27-28-40-39-18-8-11-21-44(39)52-45(40)30-35/h1-30H.

What are the key properties of 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline?

3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline has a molecular weight of 678.86 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline is sourced from PubChem (CID 146581692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).