11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole

C48H30N2S — CID 167193260

IUPAC11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)cc(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C48H30N2S/c1-2-12-31(13-3-1)33-26-34(28-36(27-33)50-43-18-8-4-14-37(43)38-15-5-9-19-44(38)50)32-22-24-35(25-23-32)49-45-20-10-6-16-39(45)41-30-48-42(29-46(41)49)40-17-7-11-21-47(40)51-48/h1-30H
InChIKeyXIGYZMLABVHWMG-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.58
Rot. Bonds4

About 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 167193260) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID167193260
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)cc(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C48H30N2S/c1-2-12-31(13-3-1)33-26-34(28-36(27-33)50-43-18-8-4-14-37(43)38-15-5-9-19-44(38)50)32-22-24-35(25-23-32)49-45-20-10-6-16-39(45)41-30-48-42(29-46(41)49)40-17-7-11-21-47(40)51-48/h1-30H
InChIKeyXIGYZMLABVHWMG-UHFFFAOYSA-N
XLogP13.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193195
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
7-[3,5-bis(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 142356250
7-dibenzothiophen-2-yl-5-(3,5-diphenylphenyl)indolo[2,3-b]carbazole
CID 170111743
3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-[4-(4-phenylphenyl)phenyl]carbazole;3-dibenzothiophen-2-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158633685
10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324813
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
7-[3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193329
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 167193260) is 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)cc(-n3c4ccccc4c4ccccc43)c2)cc1.
What is the InChIKey of 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is XIGYZMLABVHWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-12-31(13-3-1)33-26-34(28-36(27-33)50-43-18-8-4-14-37(43)38-15-5-9-19-44(38)50)32-22-24-35(25-23-32)49-45-20-10-6-16-39(45)41-30-48-42(29-46(41)49)40-17-7-11-21-47(40)51-48/h1-30H.
What are the key properties of 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 666.85 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 167193260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).