2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine

C40H23N3OS — CID 122634799

IUPAC2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3c4ccc4c3c3ccccc3n4-c3ccccc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C40H23N3OS/c1-3-12-24(13-4-1)40-41-35-29-17-8-10-21-33(29)44-37(35)36(42-40)30-19-11-18-26-27-22-23-32-34(39(27)45-38(26)30)28-16-7-9-20-31(28)43(32)25-14-5-2-6-15-25/h1-23H
InChIKeyKUDOCVSSIMICLX-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

About 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 122634799) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID122634799
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3c4ccc4c3c3ccccc3n4-c3ccccc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C40H23N3OS/c1-3-12-24(13-4-1)40-41-35-29-17-8-10-21-33(29)44-37(35)36(42-40)30-19-11-18-26-27-22-23-32-34(39(27)45-38(26)30)28-16-7-9-20-31(28)43(32)25-14-5-2-6-15-25/h1-23H
InChIKeyKUDOCVSSIMICLX-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 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

5-phenyl-11-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;4-phenyl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine;5-phenyl-11-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-phenyl-11-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 160840382
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592787
4-phenyl-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978793
4-phenyl-2-[2-(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]benzofuro[3,2-d]pyrimidine
CID 130333967
2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146181682
4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130333838
11-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 146541392
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592796
2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399083
4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[9-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 162060085
4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 142289706
5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 146541929

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 122634799) is 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4c3sc3c4ccc4c3c3ccccc3n4-c3ccccc3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is KUDOCVSSIMICLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-3-12-24(13-4-1)40-41-35-29-17-8-10-21-33(29)44-37(35)36(42-40)30-19-11-18-26-27-22-23-32-34(39(27)45-38(26)30)28-16-7-9-20-31(28)43(32)25-14-5-2-6-15-25/h1-23H.
What are the key properties of 2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[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-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 122634799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).