1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran

C85H54O — CID 158196418

About 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran

1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 158196418) has the molecular formula C85H54O and a molecular weight of 1091.37 g/mol. Its IUPAC name is 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran
• PubChem CID: 158196418
• Molecular Formula: C85H54O
• Molecular Weight: 1091.37 g/mol
• Exact Mass: 1090.42
• IUPAC Name: 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21.c1ccc(-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C53H34.C32H20O/c1-53(2)47-29-39(31-9-11-32(12-10-31)41-23-17-37-15-13-33-5-3-7-35-19-27-45(41)51(37)49(33)35)21-25-43(47)44-26-22-40(30-48(44)53)42-24-18-38-16-14-34-6-4-8-36-20-28-46(42)52(38)50(34)36;1-2-10-21(11-3-1)31-24-13-4-6-15-26(24)32(27-16-7-5-14-25(27)31)22-18-19-30-28(20-22)23-12-8-9-17-29(23)33-30/h3-30H,1-2H3;1-20H
• InChIKey: GAJUOTCONDUVCU-UHFFFAOYSA-N
• XLogP: 24.02
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.37
LogP ≤ 5	24.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran?

The IUPAC name of 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran (CID 158196418) is 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran.

What is the SMILES notation for 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran?

The canonical SMILES for 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran is CC1(C)c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21.c1ccc(-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)cc1.

What is the InChIKey of 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran?

The InChIKey is GAJUOTCONDUVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34.C32H20O/c1-53(2)47-29-39(31-9-11-32(12-10-31)41-23-17-37-15-13-33-5-3-7-35-19-27-45(41)51(37)49(33)35)21-25-43(47)44-26-22-40(30-48(44)53)42-24-18-38-16-14-34-6-4-8-36-20-28-46(42)52(38)50(34)36;1-2-10-21(11-3-1)31-24-13-4-6-15-26(24)32(27-16-7-5-14-25(27)31)22-18-19-30-28(20-22)23-12-8-9-17-29(23)33-30/h3-30H,1-2H3;1-20H.

What are the key properties of 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran?

1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 1091.37 g/mol, XLogP of 24.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 158196418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).