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

C40H23N3OS — CID 130333532

IUPAC12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)36-35-31-17-6-9-20-34(31)45-40(35)42-39(41-36)25-13-10-14-26(23-25)43-32-18-7-4-15-27(32)29-21-22-30-28-16-5-8-19-33(28)44-38(30)37(29)43/h1-23H
InChIKeyCYWUWABTCOIWSF-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

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

12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 130333532) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID130333532
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)36-35-31-17-6-9-20-34(31)45-40(35)42-39(41-36)25-13-10-14-26(23-25)43-32-18-7-4-15-27(32)29-21-22-30-28-16-5-8-19-33(28)44-38(30)37(29)43/h1-23H
InChIKeyCYWUWABTCOIWSF-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-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole with MolForge

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Related Compounds

2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166953083
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
12-[3-[6-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126631023
2-(3-carbazol-9-ylphenyl)-4-[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130222634
12-[3-(4-phenylphenyl)phenyl]-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163675437
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 165076268
9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163441133
21-[3-(4-phenylquinazolin-2-yl)phenyl]-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635146

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 130333532) is 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is CYWUWABTCOIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)36-35-31-17-6-9-20-34(31)45-40(35)42-39(41-36)25-13-10-14-26(23-25)43-32-18-7-4-15-27(32)29-21-22-30-28-16-5-8-19-33(28)44-38(30)37(29)43/h1-23H.
What are the key properties of 12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-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-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 130333532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).