1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran

C91H60O — CID 161043403

About 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran

1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 161043403) has the molecular formula C91H60O and a molecular weight of 1169.48 g/mol. Its IUPAC name is 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran
• PubChem CID: 161043403
• Molecular Formula: C91H60O
• Molecular Weight: 1169.48 g/mol
• Exact Mass: 1168.46
• IUPAC Name: 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)ccc2-c2ccc(C3C=Cc4ccc5cccc6c5c4C3C=C6)cc21.c1ccc(-c2ccc3oc4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4c3c2)cc1
• InChI: InChI=1S/C53H36.C38H24O/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;1-3-11-25(12-4-1)27-19-21-35-33(23-27)34-24-28(20-22-36(34)39-35)38-31-17-9-7-15-29(31)37(26-13-5-2-6-14-26)30-16-8-10-18-32(30)38/h3-30,42,46H,1-2H3;1-24H
• InChIKey: UBEFTGXZNLTNLQ-UHFFFAOYSA-N
• XLogP: 25.19
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.48
LogP ≤ 5	25.19
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-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?

The IUPAC name of 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran (CID 161043403) is 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran.

What is the SMILES notation for 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?

The canonical SMILES for 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran is CC1(C)c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)ccc2-c2ccc(C3C=Cc4ccc5cccc6c5c4C3C=C6)cc21.c1ccc(-c2ccc3oc4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4c3c2)cc1.

What is the InChIKey of 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?

The InChIKey is UBEFTGXZNLTNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36.C38H24O/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;1-3-11-25(12-4-1)27-19-21-35-33(23-27)34-24-28(20-22-36(34)39-35)38-31-17-9-7-15-29(31)37(26-13-5-2-6-14-26)30-16-8-10-18-32(30)38/h3-30,42,46H,1-2H3;1-24H.

What are the key properties of 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?

1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 1169.48 g/mol, XLogP of 25.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(1,10a-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyrene;2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 161043403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).