6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene

C60H40S2 — CID 166689946

About 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene

6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene (PubChem CID 166689946) has the molecular formula C60H40S2 and a molecular weight of 825.11 g/mol. Its IUPAC name is 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene
• PubChem CID: 166689946
• Molecular Formula: C60H40S2
• Molecular Weight: 825.11 g/mol
• Exact Mass: 824.26
• IUPAC Name: 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene
• SMILES: C=C(C)/C=C\c1c(C)c(-c2ccc3sc4ccccc4c3c2)c2ccccc2c1-c1cccc2c1sc1ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc12
• InChI: InChI=1S/C60H40S2/c1-36(2)28-31-41-37(3)56(39-29-32-54-51(34-39)42-18-13-14-27-53(42)61-54)43-19-7-12-24-48(43)59(41)50-26-15-25-49-52-35-40(30-33-55(52)62-60(49)50)58-46-22-10-8-20-44(46)57(38-16-5-4-6-17-38)45-21-9-11-23-47(45)58/h4-35H,1H2,2-3H3/b31-28-
• InChIKey: XTCPCVZMOCGBBI-PNOGMODKSA-N
• XLogP: 18.45
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.11
LogP ≤ 5	18.45
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?

The IUPAC name of 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene (CID 166689946) is 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene.

What is the SMILES notation for 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?

The canonical SMILES for 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene is C=C(C)/C=C\c1c(C)c(-c2ccc3sc4ccccc4c3c2)c2ccccc2c1-c1cccc2c1sc1ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc12.

What is the InChIKey of 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?

The InChIKey is XTCPCVZMOCGBBI-PNOGMODKSA-N. The full InChI is InChI=1S/C60H40S2/c1-36(2)28-31-41-37(3)56(39-29-32-54-51(34-39)42-18-13-14-27-53(42)61-54)43-19-7-12-24-48(43)59(41)50-26-15-25-49-52-35-40(30-33-55(52)62-60(49)50)58-46-22-10-8-20-44(46)57(38-16-5-4-6-17-38)45-21-9-11-23-47(45)58/h4-35H,1H2,2-3H3/b31-28-.

What are the key properties of 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?

6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene has a molecular weight of 825.11 g/mol, XLogP of 18.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 166689946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).