2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

C63H36S — CID 137493557

About 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (PubChem CID 137493557) has the molecular formula C63H36S and a molecular weight of 825.05 g/mol. Its IUPAC name is 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
• PubChem CID: 137493557
• Molecular Formula: C63H36S
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.25
• IUPAC Name: 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2-c2ccc3cc(-c4c5ccccc5c(-c5ccc6sc7cc8ccccc8cc7c6c5)c5ccccc45)ccc3c21
• InChI: InChI=1S/C63H36S/c1-2-15-39-36-58-53(34-38(39)14-1)52-35-42(28-32-57(52)64-58)60-49-21-7-5-19-47(49)59(48-20-6-8-22-50(48)60)41-26-29-44-40(33-41)25-30-51-61-43-16-4-3-13-37(43)27-31-56(61)63(62(44)51)54-23-11-9-17-45(54)46-18-10-12-24-55(46)63/h1-36H
• InChIKey: VTRADPPXJNXAEK-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

The IUPAC name of 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (CID 137493557) is 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

What is the SMILES notation for 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

The canonical SMILES for 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2-c2ccc3cc(-c4c5ccccc5c(-c5ccc6sc7cc8ccccc8cc7c6c5)c5ccccc45)ccc3c21.

What is the InChIKey of 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

The InChIKey is VTRADPPXJNXAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36S/c1-2-15-39-36-58-53(34-38(39)14-1)52-35-42(28-32-57(52)64-58)60-49-21-7-5-19-47(49)59(48-20-6-8-22-50(48)60)41-26-29-44-40(33-41)25-30-51-61-43-16-4-3-13-37(43)27-31-56(61)63(62(44)51)54-23-11-9-17-45(54)46-18-10-12-24-55(46)63/h1-36H.

What are the key properties of 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?

2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole has a molecular weight of 825.05 g/mol, XLogP of 17.50, 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-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 137493557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).