12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole

C40H23N3OS — CID 130334115

IUPAC12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-10-25(11-3-1)39-41-37(36-30-14-6-9-17-34(30)45-40(36)42-39)24-18-20-26(21-19-24)43-31-15-7-4-12-27(31)28-22-23-33-35(38(28)43)29-13-5-8-16-32(29)44-33/h1-23H
InChIKeyASSBSXAINGAFCM-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

About 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole

12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 130334115) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
PubChem CID130334115
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-10-25(11-3-1)39-41-37(36-30-14-6-9-17-34(30)45-40(36)42-39)24-18-20-26(21-19-24)43-31-15-7-4-12-27(31)28-22-23-33-35(38(28)43)29-13-5-8-16-32(29)44-33/h1-23H
InChIKeyASSBSXAINGAFCM-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

Analyze 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole with MolForge

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Related Compounds

12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 130333532
12-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334385
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-dibenzothiophen-1-ylphenyl)carbazole
CID 142568311
4-phenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 130333492
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(4-phenylphenyl)-[1]benzofuro[3,2-a]carbazole
CID 163629204
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-9-thia-11,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170064208
14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130334268
12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140805693
15-(4-phenylphenyl)-24-[4-(4-phenylquinazolin-2-yl)phenyl]-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 140957550

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole (CID 130334115) is 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc3)c3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is ASSBSXAINGAFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-10-25(11-3-1)39-41-37(36-30-14-6-9-17-34(30)45-40(36)42-39)24-18-20-26(21-19-24)43-31-15-7-4-12-27(31)28-22-23-33-35(38(28)43)29-13-5-8-16-32(29)44-33/h1-23H.
What are the key properties of 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole 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 12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 130334115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).