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

C40H23N3OS — CID 130333643

IUPAC2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-10-24(11-3-1)38-37-29-14-5-8-16-34(29)44-40(37)42-39(41-38)25-18-20-26(21-19-25)43-32-15-7-4-12-27(32)30-23-36-31(22-33(30)43)28-13-6-9-17-35(28)45-36/h1-23H
InChIKeyAKAHHTPNFMRJET-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

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

2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130333643) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID130333643
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-10-24(11-3-1)38-37-29-14-5-8-16-34(29)44-40(37)42-39(41-38)25-18-20-26(21-19-25)43-32-15-7-4-12-27(32)30-23-36-31(22-33(30)43)28-13-6-9-17-35(28)45-36/h1-23H
InChIKeyAKAHHTPNFMRJET-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-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine
CID 146392014
2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333600
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333587
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 159253152
4-phenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 130333492
11-(2,4-diphenylquinazolin-6-yl)-[1]benzothiolo[3,2-b]carbazole
CID 147747131
11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 158472605
22-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-19-(9-phenylcarbazol-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 126621816
11-[4-(4,5,5-triphenyl-[1]benzogermolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,5,5-triphenyl-[1]benzogermolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;4,5,5-triphenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzogermolo[3,2-d]pyrimidine
CID 162188506
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole;9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole;2-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165082275
7-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 130333597

Frequently Asked Questions

What is the IUPAC name of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 130333643) is 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc3oc4ccccc4c23)cc1.
What is the InChIKey of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is AKAHHTPNFMRJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-10-24(11-3-1)38-37-29-14-5-8-16-34(29)44-40(37)42-39(41-38)25-18-20-26(21-19-25)43-32-15-7-4-12-27(32)30-23-36-31(22-33(30)43)28-13-6-9-17-35(28)45-36/h1-23H.
What are the key properties of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-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-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130333643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).