3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine

C51H29N3S — CID 146391929

IUPAC3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc4c(nc3-n3c5ccccc5c5cc6ccccc6cc53)sc3ccccc34)cc21
InChIInChI=1S/C51H29N3S/c1-2-14-31-29-45-39(27-30(31)13-1)37-18-6-11-23-44(37)54(45)49-47(52-48-38-19-7-12-24-46(38)55-50(48)53-49)32-25-26-36-35-17-5-10-22-42(35)51(43(36)28-32)40-20-8-3-15-33(40)34-16-4-9-21-41(34)51/h1-29H
InChIKeyRJFTUXLKJRNGRJ-UHFFFAOYSA-N
MW715.88 g/mol
LogP13.11
Rot. Bonds2

About 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine

3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146391929) has the molecular formula C51H29N3S and a molecular weight of 715.88 g/mol. Its IUPAC name is 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146391929
Molecular FormulaC51H29N3S
Molecular Weight715.88 g/mol
Exact Mass715.21
IUPAC Name3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc4c(nc3-n3c5ccccc5c5cc6ccccc6cc53)sc3ccccc34)cc21
InChIInChI=1S/C51H29N3S/c1-2-14-31-29-45-39(27-30(31)13-1)37-18-6-11-23-44(37)54(45)49-47(52-48-38-19-7-12-24-46(38)55-50(48)53-49)32-25-26-36-35-17-5-10-22-42(35)51(43(36)28-32)40-20-8-3-15-33(40)34-16-4-9-21-41(34)51/h1-29H
InChIKeyRJFTUXLKJRNGRJ-UHFFFAOYSA-N
XLogP13.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146181623
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
CID 137433490
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
3-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;3-chloro-2-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 160676870
3-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-b]pyrazine
CID 146391578
5-(2-dibenzothiophen-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)benzo[b]carbazole
CID 137433801
2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391659
2-benzo[b]carbazol-5-yl-3-dibenzofuran-1-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146391818
5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 146392109

Frequently Asked Questions

What is the IUPAC name of 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine (CID 146391929) is 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc4c(nc3-n3c5ccccc5c5cc6ccccc6cc53)sc3ccccc34)cc21.
What is the InChIKey of 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is RJFTUXLKJRNGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3S/c1-2-14-31-29-45-39(27-30(31)13-1)37-18-6-11-23-44(37)54(45)49-47(52-48-38-19-7-12-24-46(38)55-50(48)53-49)32-25-26-36-35-17-5-10-22-42(35)51(43(36)28-32)40-20-8-3-15-33(40)34-16-4-9-21-41(34)51/h1-29H.
What are the key properties of 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine?
3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 715.88 g/mol, XLogP of 13.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146391929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).