2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

C63H36S — CID 137492764

IUPAC2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc3cc(-c4c5ccccc5c(-c5ccc6sc7cc8ccccc8cc7c6c5)c5ccccc45)ccc3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C63H36S/c1-2-15-39-36-59-52(32-38(39)14-1)51-34-42(28-30-58(51)64-59)61-49-21-7-5-19-47(49)60(48-20-6-8-22-50(48)61)41-26-25-40-33-53-57(35-43(40)31-41)63(56-29-27-37-13-3-4-16-44(37)62(53)56)54-23-11-9-17-45(54)46-18-10-12-24-55(46)63/h1-36H
InChIKeyYAKAPRIZJLJUMO-UHFFFAOYSA-N
MW825.05 g/mol
LogP17.50
Rot. Bonds2

About 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (PubChem CID 137492764) 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[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
PubChem CID137492764
Molecular FormulaC63H36S
Molecular Weight825.05 g/mol
Exact Mass824.25
IUPAC Name2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc3cc(-c4c5ccccc5c(-c5ccc6sc7cc8ccccc8cc7c6c5)c5ccccc45)ccc3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C63H36S/c1-2-15-39-36-59-52(32-38(39)14-1)51-34-42(28-30-58(51)64-59)61-49-21-7-5-19-47(49)60(48-20-6-8-22-50(48)61)41-26-25-40-33-53-57(35-43(40)31-41)63(56-29-27-37-13-3-4-16-44(37)62(53)56)54-23-11-9-17-45(54)46-18-10-12-24-55(46)63/h1-36H
InChIKeyYAKAPRIZJLJUMO-UHFFFAOYSA-N
XLogP17.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole with MolForge

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Related Compounds

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
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
17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 140961837
7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962634
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
17'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 161366156
9'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962359
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130213425
2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene
CID 145144838
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
14',21'-dinaphthalen-2-ylspiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175305

Frequently Asked Questions

What is the IUPAC name of 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The IUPAC name of 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (CID 137492764) is 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is c1ccc2c(c1)-c1ccccc1C21c2cc3cc(-c4c5ccccc5c(-c5ccc6sc7cc8ccccc8cc7c6c5)c5ccccc45)ccc3cc2-c2c1ccc1ccccc21.
What is the InChIKey of 2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The InChIKey is YAKAPRIZJLJUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36S/c1-2-15-39-36-59-52(32-38(39)14-1)51-34-42(28-30-58(51)64-59)61-49-21-7-5-19-47(49)60(48-20-6-8-22-50(48)61)41-26-25-40-33-53-57(35-43(40)31-41)63(56-29-27-37-13-3-4-16-44(37)62(53)56)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[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-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[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 137492764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).