2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine

C40H21N3O2S — CID 129224842

IUPAC2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4oc5ccccc5c34)cccc12
InChIInChI=1S/C40H21N3O2S/c1-5-16-30-22(10-1)28-21-35-29(24-12-4-8-19-34(24)46-35)20-31(28)43(30)40-41-37(36-26-13-3-7-18-33(26)45-39(36)42-40)27-15-9-14-25-23-11-2-6-17-32(23)44-38(25)27/h1-21H
InChIKeyJRSOWOQRWLQJMH-UHFFFAOYSA-N
MW607.69 g/mol
LogP11.41
Rot. Bonds2

About 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine

2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 129224842) has the molecular formula C40H21N3O2S and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID129224842
Molecular FormulaC40H21N3O2S
Molecular Weight607.69 g/mol
Exact Mass607.14
IUPAC Name2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4oc5ccccc5c34)cccc12
InChIInChI=1S/C40H21N3O2S/c1-5-16-30-22(10-1)28-21-35-29(24-12-4-8-19-34(24)46-35)20-31(28)43(30)40-41-37(36-26-13-3-7-18-33(26)45-39(36)42-40)27-15-9-14-25-23-11-2-6-17-32(23)44-38(25)27/h1-21H
InChIKeyJRSOWOQRWLQJMH-UHFFFAOYSA-N
XLogP11.41
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333587
4-dibenzofuran-4-yl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118551328
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129225033
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638
11-[2-dibenzofuran-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 118154031
11-(6-dibenzofuran-4-yldibenzothiophen-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 146532997
12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224986
2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333643
2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333600
12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213
5-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2-dibenzothiophen-2-ylphenyl]benzo[b]carbazole
CID 155475277
4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 176627128

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine (CID 129224842) is 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4oc5ccccc5c34)cccc12.
What is the InChIKey of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is JRSOWOQRWLQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3O2S/c1-5-16-30-22(10-1)28-21-35-29(24-12-4-8-19-34(24)46-35)20-31(28)43(30)40-41-37(36-26-13-3-7-18-33(26)45-39(36)42-40)27-15-9-14-25-23-11-2-6-17-32(23)44-38(25)27/h1-21H.
What are the key properties of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine?
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 607.69 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 129224842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).