7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole

C43H23N3SSe — CID 140822887

IUPAC7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3c2c1
InChIInChI=1S/C43H23N3SSe/c1-44-25-14-17-38-31(20-25)28-8-2-5-11-36(28)45(38)26-15-18-42-34(21-26)35-22-27(16-19-43(35)48-42)46-37-12-6-3-9-29(37)32-23-33-30-10-4-7-13-40(30)47-41(33)24-39(32)46/h2-24H
InChIKeyYYJOHHVYFZTOQO-UHFFFAOYSA-N
MW692.71 g/mol
LogP12.16
Rot. Bonds2

About 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole

7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 140822887) has the molecular formula C43H23N3SSe and a molecular weight of 692.71 g/mol. Its IUPAC name is 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID140822887
Molecular FormulaC43H23N3SSe
Molecular Weight692.71 g/mol
Exact Mass693.08
IUPAC Name7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3c2c1
InChIInChI=1S/C43H23N3SSe/c1-44-25-14-17-38-31(20-25)28-8-2-5-11-36(28)45(38)26-15-18-42-34(21-26)35-22-27(16-19-43(35)48-42)46-37-12-6-3-9-29(37)32-23-33-30-10-4-7-13-40(30)47-41(33)24-39(32)46/h2-24H
InChIKeyYYJOHHVYFZTOQO-UHFFFAOYSA-N
XLogP12.16
TPSA14.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 140822877
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
7-[3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193311
3-[8-(3-dibenzothiophen-2-ylphenyl)dibenzoselenophen-2-yl]-9-phenylcarbazole
CID 153475508
2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328548
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
CID 144619443
CID 144619443
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
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 140822889

Frequently Asked Questions

What is the IUPAC name of 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole (CID 140822887) is 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3c2c1.
What is the InChIKey of 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is YYJOHHVYFZTOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3SSe/c1-44-25-14-17-38-31(20-25)28-8-2-5-11-36(28)45(38)26-15-18-42-34(21-26)35-22-27(16-19-43(35)48-42)46-37-12-6-3-9-29(37)32-23-33-30-10-4-7-13-40(30)47-41(33)24-39(32)46/h2-24H.
What are the key properties of 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole?
7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 692.71 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 140822887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).