5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole

C59H42N2S2 — CID 139553252

IUPAC5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCCc1ccccc1-c1cc(-c2ccccc2CC)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C59H42N2S2/c1-4-36-18-6-8-20-38(36)46-34-47(39-21-9-7-19-37(39)5-2)57(61-49-27-15-11-25-45(49)55-51(61)33-31-43-41-23-13-17-29-53(41)63-59(43)55)35(3)56(46)60-48-26-14-10-24-44(48)54-50(60)32-30-42-40-22-12-16-28-52(40)62-58(42)54/h6-34H,4-5H2,1-3H3
InChIKeyCZYCZPAMHDITJC-UHFFFAOYSA-N
MW843.13 g/mol
LogP17.38
Rot. Bonds6

About 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole

5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 139553252) has the molecular formula C59H42N2S2 and a molecular weight of 843.13 g/mol. Its IUPAC name is 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID139553252
Molecular FormulaC59H42N2S2
Molecular Weight843.13 g/mol
Exact Mass842.28
IUPAC Name5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCCc1ccccc1-c1cc(-c2ccccc2CC)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C59H42N2S2/c1-4-36-18-6-8-20-38(36)46-34-47(39-21-9-7-19-37(39)5-2)57(61-49-27-15-11-25-45(49)55-51(61)33-31-43-41-23-13-17-29-53(41)63-59(43)55)35(3)56(46)60-48-26-14-10-24-44(48)54-50(60)32-30-42-40-22-12-16-28-52(40)62-58(42)54/h6-34H,4-5H2,1-3H3
InChIKeyCZYCZPAMHDITJC-UHFFFAOYSA-N
XLogP17.38
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-ethylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 118689653
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087
N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 66585302
5-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[3,2-c]carbazole
CID 146281101
N,5-diphenyl-N-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 89448189
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155446559
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166566845

Frequently Asked Questions

What is the IUPAC name of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole (CID 139553252) is 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole is CCc1ccccc1-c1cc(-c2ccccc2CC)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is CZYCZPAMHDITJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2S2/c1-4-36-18-6-8-20-38(36)46-34-47(39-21-9-7-19-37(39)5-2)57(61-49-27-15-11-25-45(49)55-51(61)33-31-43-41-23-13-17-29-53(41)63-59(43)55)35(3)56(46)60-48-26-14-10-24-44(48)54-50(60)32-30-42-40-22-12-16-28-52(40)62-58(42)54/h6-34H,4-5H2,1-3H3.
What are the key properties of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 843.13 g/mol, XLogP of 17.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 139553252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).