2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C44H25N3OS — CID 164847833

IUPAC2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(c3)oc3ccccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS/c1-2-12-26(13-3-1)41-43-42(32-18-8-11-21-39(32)49-43)46-44(45-41)29-24-36(40-31-17-7-10-20-37(31)48-38(40)25-29)47-34-19-9-6-16-30(34)33-22-27-14-4-5-15-28(27)23-35(33)47/h1-25H
InChIKeyHKJGCTLXSKIPKZ-UHFFFAOYSA-N
MW643.77 g/mol
LogP12.33
Rot. Bonds3

About 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164847833) has the molecular formula C44H25N3OS and a molecular weight of 643.77 g/mol. Its IUPAC name is 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164847833
Molecular FormulaC44H25N3OS
Molecular Weight643.77 g/mol
Exact Mass643.17
IUPAC Name2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(c3)oc3ccccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS/c1-2-12-26(13-3-1)41-43-42(32-18-8-11-21-39(32)49-43)46-44(45-41)29-24-36(40-31-17-7-10-20-37(31)48-38(40)25-29)47-34-19-9-6-16-30(34)33-22-27-14-4-5-15-28(27)23-35(33)47/h1-25H
InChIKeyHKJGCTLXSKIPKZ-UHFFFAOYSA-N
XLogP12.33
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4-carbazol-9-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 167347710
5-[3-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 167348034
2-(7-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 149384454
2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167424306
2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978273
5-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 166699141
2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978542
5-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-yl]benzo[b]carbazole
CID 167347413
14-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-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 130333981
11-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzofuro[3,2-b]carbazole
CID 164730323
2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157477610
2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491393

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 164847833) is 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(c3)oc3ccccc34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HKJGCTLXSKIPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3OS/c1-2-12-26(13-3-1)41-43-42(32-18-8-11-21-39(32)49-43)46-44(45-41)29-24-36(40-31-17-7-10-20-37(31)48-38(40)25-29)47-34-19-9-6-16-30(34)33-22-27-14-4-5-15-28(27)23-35(33)47/h1-25H.
What are the key properties of 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 643.77 g/mol, XLogP of 12.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164847833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).