2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

C67H38S — CID 137493632

About 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (PubChem CID 137493632) has the molecular formula C67H38S and a molecular weight of 875.11 g/mol. Its IUPAC name is 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
• PubChem CID: 137493632
• Molecular Formula: C67H38S
• Molecular Weight: 875.11 g/mol
• Exact Mass: 874.27
• IUPAC Name: 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2cc3cc(-c4c5ccccc5c(-c5ccc6sc7cc8ccccc8cc7c6c5)c5ccccc45)ccc3cc2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C67H38S/c1-2-16-40-38-62-56(34-39(40)15-1)55-36-43(31-32-61(55)68-62)64-52-24-8-6-22-50(52)63(51-23-7-9-25-53(51)64)42-30-29-41-35-57-60(37-44(41)33-42)67(58-27-13-11-19-47(58)48-20-12-14-28-59(48)67)66-54-26-10-4-18-46(54)45-17-3-5-21-49(45)65(57)66/h1-38H
• InChIKey: DJUZZGVXCFHRTB-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.11
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

The IUPAC name of 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (CID 137493632) is 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

What is the SMILES notation for 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

The canonical SMILES for 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is c1ccc2c(c1)-c1ccccc1C21c2cc3cc(-c4c5ccccc5c(-c5ccc6sc7cc8ccccc8cc7c6c5)c5ccccc45)ccc3cc2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

The InChIKey is DJUZZGVXCFHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H38S/c1-2-16-40-38-62-56(34-39(40)15-1)55-36-43(31-32-61(55)68-62)64-52-24-8-6-22-50(52)63(51-23-7-9-25-53(51)64)42-30-29-41-35-57-60(37-44(41)33-42)67(58-27-13-11-19-47(58)48-20-12-14-28-59(48)67)66-54-26-10-4-18-46(54)45-17-3-5-21-49(45)65(57)66/h1-38H.

What are the key properties of 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole has a molecular weight of 875.11 g/mol, XLogP of 18.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 137493632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).