3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran

C78H46O2 — CID 170261010

About 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran

3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170261010) has the molecular formula C78H46O2 and a molecular weight of 1015.22 g/mol. Its IUPAC name is 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 170261010
• Molecular Formula: C78H46O2
• Molecular Weight: 1015.22 g/mol
• Exact Mass: 1014.35
• IUPAC Name: 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran
• SMILES: c1cc(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)c2)cc(-c2ccc3c(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)cc4ccccc4c3c2)c1
• InChI: InChI=1S/C78H46O2/c1-2-22-55-51(17-1)44-70(78-67-31-9-7-29-65(67)77(66-30-8-10-32-68(66)78)54-37-40-60-58-24-12-14-34-72(58)80-74(60)46-54)56-38-35-50(43-69(55)56)48-19-15-18-47(41-48)49-20-16-21-52(42-49)75-61-25-3-5-27-63(61)76(64-28-6-4-26-62(64)75)53-36-39-59-57-23-11-13-33-71(57)79-73(59)45-53/h1-46H
• InChIKey: OTPOHZGRVSUKBX-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.22
LogP ≤ 5	22.41
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 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran (CID 170261010) is 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran?

The canonical SMILES for 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran is c1cc(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)c2)cc(-c2ccc3c(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)cc4ccccc4c3c2)c1.

What is the InChIKey of 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran?

The InChIKey is OTPOHZGRVSUKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46O2/c1-2-22-55-51(17-1)44-70(78-67-31-9-7-29-65(67)77(66-30-8-10-32-68(66)78)54-37-40-60-58-24-12-14-34-72(58)80-74(60)46-54)56-38-35-50(43-69(55)56)48-19-15-18-47(41-48)49-20-16-21-52(42-49)75-61-25-3-5-27-63(61)76(64-28-6-4-26-62(64)75)53-36-39-59-57-23-11-13-33-71(57)79-73(59)45-53/h1-46H.

What are the key properties of 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran?

3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 1015.22 g/mol, XLogP of 22.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170261010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).