9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran

C78H50O — CID 167218291

About 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran

9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran (PubChem CID 167218291) has the molecular formula C78H50O and a molecular weight of 1003.26 g/mol. Its IUPAC name is 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran
• PubChem CID: 167218291
• Molecular Formula: C78H50O
• Molecular Weight: 1003.26 g/mol
• Exact Mass: 1002.39
• IUPAC Name: 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran
• SMILES: CC1(C)c2ccccc2-c2cc3cc(-c4ccccc4)c(-c4ccc5cc(-c6ccc7c(c6)C(C)(C)c6cc8oc9cc(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)ccc9c8cc6-7)c6cccc7ccc4c5c76)cc3cc21
• InChI: InChI=1S/C78H50O/c1-77(2)67-19-9-8-17-55(67)64-37-51-35-61(43-12-6-5-7-13-43)63(36-52(51)39-69(64)77)54-29-27-50-34-62(58-18-11-16-46-24-33-60(54)76(50)75(46)58)48-25-30-56-65-41-66-57-31-26-49(40-71(57)79-72(66)42-70(65)78(3,4)68(56)38-48)53-28-22-47-21-20-44-14-10-15-45-23-32-59(53)74(47)73(44)45/h5-42H,1-4H3
• InChIKey: BFFQFMAKIXCVLH-UHFFFAOYSA-N
• XLogP: 21.81
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.26
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran?

The IUPAC name of 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran (CID 167218291) is 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran.

What is the SMILES notation for 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran?

The canonical SMILES for 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran is CC1(C)c2ccccc2-c2cc3cc(-c4ccccc4)c(-c4ccc5cc(-c6ccc7c(c6)C(C)(C)c6cc8oc9cc(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)ccc9c8cc6-7)c6cccc7ccc4c5c76)cc3cc21.

What is the InChIKey of 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran?

The InChIKey is BFFQFMAKIXCVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50O/c1-77(2)67-19-9-8-17-55(67)64-37-51-35-61(43-12-6-5-7-13-43)63(36-52(51)39-69(64)77)54-29-27-50-34-62(58-18-11-16-46-24-33-60(54)76(50)75(46)58)48-25-30-56-65-41-66-57-31-26-49(40-71(57)79-72(66)42-70(65)78(3,4)68(56)38-48)53-28-22-47-21-20-44-14-10-15-45-23-32-59(53)74(47)73(44)45/h5-42H,1-4H3.

What are the key properties of 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran?

9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran has a molecular weight of 1003.26 g/mol, XLogP of 21.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran is sourced from PubChem (CID 167218291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).