4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine

C47H29N3S — CID 146606250

IUPAC4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine
SMILESc1cc(-c2cccc3c2sc2c(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccnc23)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C47H29N3S/c1-5-22-41-36(16-1)37-17-2-6-23-42(37)49(41)32-14-9-12-30(28-32)34-20-11-21-40-45-47(51-46(34)40)35(26-27-48-45)31-13-10-15-33(29-31)50-43-24-7-3-18-38(43)39-19-4-8-25-44(39)50/h1-29H
InChIKeyHPPOUZSQJROGJU-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.98
Rot. Bonds4

About 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine

4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine (PubChem CID 146606250) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine
PubChem CID146606250
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine
SMILESc1cc(-c2cccc3c2sc2c(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccnc23)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C47H29N3S/c1-5-22-41-36(16-1)37-17-2-6-23-42(37)49(41)32-14-9-12-30(28-32)34-20-11-21-40-45-47(51-46(34)40)35(26-27-48-45)31-13-10-15-33(29-31)50-43-24-7-3-18-38(43)39-19-4-8-25-44(39)50/h1-29H
InChIKeyHPPOUZSQJROGJU-UHFFFAOYSA-N
XLogP12.98
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 122693097
6-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693061
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
7-(3-carbazol-9-ylphenyl)-10-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
CID 89417098
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574
9-[3-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]phenyl]carbazole
CID 140627731
9-[3-[3-[2-(3-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazole
CID 122433877
6-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]pyridine
CID 59413694
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(6-phenyldibenzothiophen-4-yl)carbazole
CID 126580282
9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole;9-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]carbazole;9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole;9-[3-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158652173
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-phenyl-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[3-phenyl-5-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161228080

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine (CID 146606250) is 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine is c1cc(-c2cccc3c2sc2c(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccnc23)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is HPPOUZSQJROGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-5-22-41-36(16-1)37-17-2-6-23-42(37)49(41)32-14-9-12-30(28-32)34-20-11-21-40-45-47(51-46(34)40)35(26-27-48-45)31-13-10-15-33(29-31)50-43-24-7-3-18-38(43)39-19-4-8-25-44(39)50/h1-29H.
What are the key properties of 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine?
4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 667.84 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 146606250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).