7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole

C46H34N2S — CID 167260204

IUPAC7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESCC(C)(C)c1ccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)ccc43)c2)cc1
InChIInChI=1S/C46H34N2S/c1-46(2,3)31-21-19-29(20-22-31)30-11-10-12-32(25-30)47-40-16-7-4-13-34(40)37-26-33(23-24-42(37)47)48-41-17-8-5-14-35(41)38-27-39-36-15-6-9-18-44(36)49-45(39)28-43(38)48/h4-28H,1-3H3
InChIKeyBDYUSENROBAYFM-UHFFFAOYSA-N
MW646.86 g/mol
LogP13.21
Rot. Bonds3

About 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole

7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 167260204) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID167260204
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESCC(C)(C)c1ccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)ccc43)c2)cc1
InChIInChI=1S/C46H34N2S/c1-46(2,3)31-21-19-29(20-22-31)30-11-10-12-32(25-30)47-40-16-7-4-13-34(40)37-26-33(23-24-42(37)47)48-41-17-8-5-14-35(41)38-27-39-36-15-6-9-18-44(36)49-45(39)28-43(38)48/h4-28H,1-3H3
InChIKeyBDYUSENROBAYFM-UHFFFAOYSA-N
XLogP13.21
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193329
7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193342
7-[3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193311
5-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 167260203
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
7-[3,5-bis(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 142356250

Frequently Asked Questions

What is the IUPAC name of 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole (CID 167260204) is 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole is CC(C)(C)c1ccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)ccc43)c2)cc1.
What is the InChIKey of 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is BDYUSENROBAYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2,3)31-21-19-29(20-22-31)30-11-10-12-32(25-30)47-40-16-7-4-13-34(40)37-26-33(23-24-42(37)47)48-41-17-8-5-14-35(41)38-27-39-36-15-6-9-18-44(36)49-45(39)28-43(38)48/h4-28H,1-3H3.
What are the key properties of 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole?
7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 646.86 g/mol, XLogP of 13.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 167260204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).