12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C63H47F2NS2 — CID 139553588

IUPAC12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)(C)c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2cccc(F)c2)c(C(C)(C)C)c1C1c2ccccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C63H47F2NS2/c1-62(2,3)58-51(35-17-15-19-37(64)33-35)61(66-46-26-12-9-22-40(46)43-30-32-50-54(60(43)66)45-25-11-14-28-48(45)68-50)52(36-18-16-20-38(65)34-36)59(63(4,5)6)57(58)56-41-23-8-7-21-39(41)42-29-31-49-53(55(42)56)44-24-10-13-27-47(44)67-49/h7-34,56H,1-6H3
InChIKeyRNWIDUZNYVSGJN-UHFFFAOYSA-N
MW920.21 g/mol
LogP18.89
Rot. Bonds4

About 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 139553588) has the molecular formula C63H47F2NS2 and a molecular weight of 920.21 g/mol. Its IUPAC name is 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID139553588
Molecular FormulaC63H47F2NS2
Molecular Weight920.21 g/mol
Exact Mass919.31
IUPAC Name12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)(C)c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2cccc(F)c2)c(C(C)(C)C)c1C1c2ccccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C63H47F2NS2/c1-62(2,3)58-51(35-17-15-19-37(64)33-35)61(66-46-26-12-9-22-40(46)43-30-32-50-54(60(43)66)45-25-11-14-28-48(45)68-50)52(36-18-16-20-38(65)34-36)59(63(4,5)6)57(58)56-41-23-8-7-21-39(41)42-29-31-49-53(55(42)56)44-24-10-13-27-47(44)67-49/h7-34,56H,1-6H3
InChIKeyRNWIDUZNYVSGJN-UHFFFAOYSA-N
XLogP18.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.21
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 139553588) is 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is CC(C)(C)c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2cccc(F)c2)c(C(C)(C)C)c1C1c2ccccc2-c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is RNWIDUZNYVSGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47F2NS2/c1-62(2,3)58-51(35-17-15-19-37(64)33-35)61(66-46-26-12-9-22-40(46)43-30-32-50-54(60(43)66)45-25-11-14-28-48(45)68-50)52(36-18-16-20-38(65)34-36)59(63(4,5)6)57(58)56-41-23-8-7-21-39(41)42-29-31-49-53(55(42)56)44-24-10-13-27-47(44)67-49/h7-34,56H,1-6H3.
What are the key properties of 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 920.21 g/mol, XLogP of 18.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 139553588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).