7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole

C44H22N4OSe — CID 140822877

IUPAC7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)cc3c2c1
InChIInChI=1S/C44H22N4OSe/c1-45-25-11-15-38-31(19-25)32-20-26(46-2)12-16-39(32)47(38)27-13-17-43-35(21-27)36-22-28(14-18-44(36)50-43)48-37-9-5-3-7-29(37)33-23-34-30-8-4-6-10-41(30)49-42(34)24-40(33)48/h3-24H
InChIKeyRMZOKKDIJMNWDR-UHFFFAOYSA-N
MW701.65 g/mol
LogP12.25
Rot. Bonds2

About 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole

7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 140822877) has the molecular formula C44H22N4OSe and a molecular weight of 701.65 g/mol. Its IUPAC name is 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole
PubChem CID140822877
Molecular FormulaC44H22N4OSe
Molecular Weight701.65 g/mol
Exact Mass702.10
IUPAC Name7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)cc3c2c1
InChIInChI=1S/C44H22N4OSe/c1-45-25-11-15-38-31(19-25)32-20-26(46-2)12-16-39(32)47(38)27-13-17-43-35(21-27)36-22-28(14-18-44(36)50-43)48-37-9-5-3-7-29(37)33-23-34-30-8-4-6-10-41(30)49-42(34)24-40(33)48/h3-24H
InChIKeyRMZOKKDIJMNWDR-UHFFFAOYSA-N
XLogP12.25
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.65
LogP ≤ 512.25
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-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 140822887
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
15-(9-dibenzofuran-3-ylcarbazol-3-yl)-11,19-diphenyl-11,15,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 174349854
3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole
CID 123833694
7-[9-[4-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzofuro[2,3-b]carbazole
CID 167259971
3-carbazol-9-yl-9-(7-carbazol-9-yldibenzofuran-3-yl)carbazole
CID 123285372
5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140823109
7-[4-(4-carbazol-9-ylphenyl)phenyl]-10-phenyl-[1]benzofuro[2,3-b]carbazole
CID 167192760
7-[2,3-bis([1]benzofuro[2,3-b]carbazol-7-yl)quinoxalin-6-yl]-[1]benzofuro[2,3-b]carbazole
CID 126631130
9-dibenzofuran-2-yl-3-methylcarbazole
CID 90211137
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 140822889
N-dibenzofuran-2-yl-N-dibenzoselenophen-2-yl-9-phenylcarbazol-3-amine
CID 158764954

Frequently Asked Questions

What is the IUPAC name of 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole (CID 140822877) is 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)cc3c2c1.
What is the InChIKey of 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole?
The InChIKey is RMZOKKDIJMNWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4OSe/c1-45-25-11-15-38-31(19-25)32-20-26(46-2)12-16-39(32)47(38)27-13-17-43-35(21-27)36-22-28(14-18-44(36)50-43)48-37-9-5-3-7-29(37)33-23-34-30-8-4-6-10-41(30)49-42(34)24-40(33)48/h3-24H.
What are the key properties of 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole?
7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 701.65 g/mol, XLogP of 12.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 140822877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).