3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran

C108H60O4S — CID 137458884

About 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran

3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran (PubChem CID 137458884) has the molecular formula C108H60O4S and a molecular weight of 1453.73 g/mol. Its IUPAC name is 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran.

Molecular Properties

• Compound Name: 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran
• PubChem CID: 137458884
• Molecular Formula: C108H60O4S
• Molecular Weight: 1453.73 g/mol
• Exact Mass: 1452.42
• IUPAC Name: 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran
• SMILES: c1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)oc4ccccc45)cc(-c4ccc5c6ccc(-c7cc(-c8ccc9c(c8)oc8ccccc89)cc(-c8ccc9c(c8)oc8c(-c%10ccc%11c(c%10)sc%10cc(-c%12ccc%13c%14ccccc%14c%14ccccc%14c%13c%12)ccc%10%11)cccc89)c7)cc6c6ccccc6c5c4)c3)ccc12
• InChI: InChI=1S/C108H60O4S/c1-2-16-79-77(14-1)78-15-3-4-17-80(78)96-52-61(28-37-83(79)96)68-35-44-93-94-45-36-69(60-107(94)113-106(93)59-68)76-23-13-24-95-92-43-34-67(58-105(92)112-108(76)95)75-49-71(48-74(51-75)66-33-42-91-88-22-9-12-27-101(88)111-104(91)57-66)63-30-39-85-84-38-29-62(53-97(84)81-18-5-6-19-82(81)98(85)54-63)70-46-72(64-31-40-89-86-20-7-10-25-99(86)109-102(89)55-64)50-73(47-70)65-32-41-90-87-21-8-11-26-100(87)110-103(90)56-65/h1-60H
• InChIKey: KMGJADNYBDXTLH-UHFFFAOYSA-N
• XLogP: 31.91
• TPSA: 52.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.73
LogP ≤ 5	31.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran?

The IUPAC name of 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran (CID 137458884) is 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran.

What is the SMILES notation for 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran?

The canonical SMILES for 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran is c1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)oc4ccccc45)cc(-c4ccc5c6ccc(-c7cc(-c8ccc9c(c8)oc8ccccc89)cc(-c8ccc9c(c8)oc8c(-c%10ccc%11c(c%10)sc%10cc(-c%12ccc%13c%14ccccc%14c%14ccccc%14c%13c%12)ccc%10%11)cccc89)c7)cc6c6ccccc6c5c4)c3)ccc12.

What is the InChIKey of 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran?

The InChIKey is KMGJADNYBDXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H60O4S/c1-2-16-79-77(14-1)78-15-3-4-17-80(78)96-52-61(28-37-83(79)96)68-35-44-93-94-45-36-69(60-107(94)113-106(93)59-68)76-23-13-24-95-92-43-34-67(58-105(92)112-108(76)95)75-49-71(48-74(51-75)66-33-42-91-88-22-9-12-27-101(88)111-104(91)57-66)63-30-39-85-84-38-29-62(53-97(84)81-18-5-6-19-82(81)98(85)54-63)70-46-72(64-31-40-89-86-20-7-10-25-99(86)109-102(89)55-64)50-73(47-70)65-32-41-90-87-21-8-11-26-100(87)110-103(90)56-65/h1-60H.

What are the key properties of 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran?

3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran has a molecular weight of 1453.73 g/mol, XLogP of 31.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran is sourced from PubChem (CID 137458884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).