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

C62H46F2N2S2 — CID 139553667

IUPAC12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(C)c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc(F)c2)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C62H46F2N2S2/c1-61(2,3)53-51(35-17-15-19-37(63)33-35)57(65-47-25-11-7-21-39(47)43-29-31-45-41-23-9-13-27-49(41)67-59(45)55(43)65)52(36-18-16-20-38(64)34-36)54(62(4,5)6)58(53)66-48-26-12-8-22-40(48)44-30-32-46-42-24-10-14-28-50(42)68-60(46)56(44)66/h7-34H,1-6H3
InChIKeyAQJLKAKGEUJELV-UHFFFAOYSA-N
MW921.19 g/mol
LogP18.82
Rot. Bonds4

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

12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 139553667) has the molecular formula C62H46F2N2S2 and a molecular weight of 921.19 g/mol. Its IUPAC name is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID139553667
Molecular FormulaC62H46F2N2S2
Molecular Weight921.19 g/mol
Exact Mass920.31
IUPAC Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(C)c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc(F)c2)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C62H46F2N2S2/c1-61(2,3)53-51(35-17-15-19-37(63)33-35)57(65-47-25-11-7-21-39(47)43-29-31-45-41-23-9-13-27-49(41)67-59(45)55(43)65)52(36-18-16-20-38(64)34-36)54(62(4,5)6)58(53)66-48-26-12-8-22-40(48)44-30-32-46-42-24-10-14-28-50(42)68-60(46)56(44)66/h7-34H,1-6H3
InChIKeyAQJLKAKGEUJELV-UHFFFAOYSA-N
XLogP18.82
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.19
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139553629
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile
CID 153496723
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139552775
2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
CID 147763255
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(1-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 164819711

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 139553667) is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is CC(C)(C)c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc(F)c2)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is AQJLKAKGEUJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46F2N2S2/c1-61(2,3)53-51(35-17-15-19-37(63)33-35)57(65-47-25-11-7-21-39(47)43-29-31-45-41-23-9-13-27-49(41)67-59(45)55(43)65)52(36-18-16-20-38(64)34-36)54(62(4,5)6)58(53)66-48-26-12-8-22-40(48)44-30-32-46-42-24-10-14-28-50(42)68-60(46)56(44)66/h7-34H,1-6H3.
What are the key properties of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 921.19 g/mol, XLogP of 18.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 139553667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).