8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran

C88H50O2 — CID 135255864

About 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran

8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran (PubChem CID 135255864) has the molecular formula C88H50O2 and a molecular weight of 1139.37 g/mol. Its IUPAC name is 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
• PubChem CID: 135255864
• Molecular Formula: C88H50O2
• Molecular Weight: 1139.37 g/mol
• Exact Mass: 1138.38
• IUPAC Name: 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc2c(c1)ccc1cccc(-c3c4ccccc4c(-c4ccc5c(ccc6oc7c(-c8cc9ccc(-c%10c%11ccccc%11c(-c%11ccc%12c(ccc%13oc%14ccccc%14c%13%12)c%11)c%11ccccc%10%11)cc9c9ccccc89)cccc7c65)c4)c4ccccc34)c12
• InChI: InChI=1S/C88H50O2/c1-2-19-59-51(17-1)35-36-52-18-15-32-74(81(52)59)85-70-28-11-9-26-68(70)83(69-27-10-12-29-71(69)85)57-40-44-61-54(48-57)42-46-80-87(61)75-33-16-31-72(88(75)90-80)77-49-55-37-38-58(50-76(55)62-20-3-4-21-63(62)77)84-66-24-7-5-22-64(66)82(65-23-6-8-25-67(65)84)56-39-43-60-53(47-56)41-45-79-86(60)73-30-13-14-34-78(73)89-79/h1-50H
• InChIKey: FIURDFREDAFFNC-UHFFFAOYSA-N
• XLogP: 25.35
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.37
LogP ≤ 5	25.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?

The IUPAC name of 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran (CID 135255864) is 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran is c1ccc2c(c1)ccc1cccc(-c3c4ccccc4c(-c4ccc5c(ccc6oc7c(-c8cc9ccc(-c%10c%11ccccc%11c(-c%11ccc%12c(ccc%13oc%14ccccc%14c%13%12)c%11)c%11ccccc%10%11)cc9c9ccccc89)cccc7c65)c4)c4ccccc34)c12.

What is the InChIKey of 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?

The InChIKey is FIURDFREDAFFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H50O2/c1-2-19-59-51(17-1)35-36-52-18-15-32-74(81(52)59)85-70-28-11-9-26-68(70)83(69-27-10-12-29-71(69)85)57-40-44-61-54(48-57)42-46-80-87(61)75-33-16-31-72(88(75)90-80)77-49-55-37-38-58(50-76(55)62-20-3-4-21-63(62)77)84-66-24-7-5-22-64(66)82(65-23-6-8-25-67(65)84)56-39-43-60-53(47-56)41-45-79-86(60)73-30-13-14-34-78(73)89-79/h1-50H.

What are the key properties of 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?

8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran has a molecular weight of 1139.37 g/mol, XLogP of 25.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 135255864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).