9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole

C66H44S2 — CID 118402207

About 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole

9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole (PubChem CID 118402207) has the molecular formula C66H44S2 and a molecular weight of 901.21 g/mol. Its IUPAC name is 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

• Compound Name: 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole
• PubChem CID: 118402207
• Molecular Formula: C66H44S2
• Molecular Weight: 901.21 g/mol
• Exact Mass: 900.29
• IUPAC Name: 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole
• SMILES: C/C=C\C=C/c1ccc2sc3cc(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccc7ccccc7c56)c5ccc(-c6ccc7c(c6)C(C)(C)c6ccc8ccccc8c6-7)cc45)ccc3c2c1
• InChI: InChI=1S/C66H44S2/c1-4-5-6-13-39-20-32-58-54(34-39)48-27-23-45(37-60(48)67-58)63-50-19-12-11-18-49(50)62(44-24-30-53-61(38-44)68-59-33-26-41-15-8-10-17-47(41)65(53)59)51-28-21-42(35-55(51)63)43-22-29-52-57(36-43)66(2,3)56-31-25-40-14-7-9-16-46(40)64(52)56/h4-38H,1-3H3/b5-4-,13-6-
• InChIKey: JMFAZDCFSKSYNT-YIDBNINZSA-N
• XLogP: 19.93
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.21
LogP ≤ 5	19.93
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 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole?

The IUPAC name of 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole (CID 118402207) is 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole.

What is the SMILES notation for 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole?

The canonical SMILES for 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole is C/C=C\C=C/c1ccc2sc3cc(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccc7ccccc7c56)c5ccc(-c6ccc7c(c6)C(C)(C)c6ccc8ccccc8c6-7)cc45)ccc3c2c1.

What is the InChIKey of 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole?

The InChIKey is JMFAZDCFSKSYNT-YIDBNINZSA-N. The full InChI is InChI=1S/C66H44S2/c1-4-5-6-13-39-20-32-58-54(34-39)48-27-23-45(37-60(48)67-58)63-50-19-12-11-18-49(50)62(44-24-30-53-61(38-44)68-59-33-26-41-15-8-10-17-47(41)65(53)59)51-28-21-42(35-55(51)63)43-22-29-52-57(36-43)66(2,3)56-31-25-40-14-7-9-16-46(40)64(52)56/h4-38H,1-3H3/b5-4-,13-6-.

What are the key properties of 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole?

9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole has a molecular weight of 901.21 g/mol, XLogP of 19.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 118402207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).