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

C40H23N3OS — CID 129225033

IUPAC2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)25-13-10-14-26(21-25)37-39-38(29-17-5-8-19-34(29)44-39)42-40(41-37)43-32-18-7-4-15-27(32)30-23-36-31(22-33(30)43)28-16-6-9-20-35(28)45-36/h1-23H
InChIKeyFNLHJTNTRLYUQI-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

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

2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129225033) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129225033
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)25-13-10-14-26(21-25)37-39-38(29-17-5-8-19-34(29)44-39)42-40(41-37)43-32-18-7-4-15-27(32)30-23-36-31(22-33(30)43)28-16-6-9-20-35(28)45-36/h1-23H
InChIKeyFNLHJTNTRLYUQI-UHFFFAOYSA-N
XLogP11.18
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224945
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 161052949
11-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-b]carbazole;11-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 160535633
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
6-carbazol-9-yl-8-phenyl-10,14-dithia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene;6-carbazol-9-yl-8-phenyl-10-oxa-14-thia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene;6-carbazol-9-yl-8-phenyl-14-oxa-10-thia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 157393597
4-phenyl-2-[2-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158384659
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159087402
2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 138746294
4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978356
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 129224842

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 129225033) is 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is FNLHJTNTRLYUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)25-13-10-14-26(21-25)37-39-38(29-17-5-8-19-34(29)44-39)42-40(41-37)43-32-18-7-4-15-27(32)30-23-36-31(22-33(30)43)28-16-6-9-20-35(28)45-36/h1-23H.
What are the key properties of 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 593.71 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129225033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).