2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C48H27N3OS — CID 157477610

IUPAC2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cccc5oc6ccc(-n7c8ccccc8c8cc9ccccc9cc87)cc6c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C48H27N3OS/c1-2-11-29-24-32(21-20-28(29)10-1)45-47-46(35-15-6-8-19-43(35)53-47)50-48(49-45)36-16-9-18-42-44(36)38-27-33(22-23-41(38)52-42)51-39-17-7-5-14-34(39)37-25-30-12-3-4-13-31(30)26-40(37)51/h1-27H
InChIKeyBVTXNGXWCISEIF-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157477610) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID157477610
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cccc5oc6ccc(-n7c8ccccc8c8cc9ccccc9cc87)cc6c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C48H27N3OS/c1-2-11-29-24-32(21-20-28(29)10-1)45-47-46(35-15-6-8-19-43(35)53-47)50-48(49-45)36-16-9-18-42-44(36)38-27-33(22-23-41(38)52-42)51-39-17-7-5-14-34(39)37-25-30-12-3-4-13-31(30)26-40(37)51/h1-27H
InChIKeyBVTXNGXWCISEIF-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501502
2-(7-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 149384454
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
4-naphthalen-2-yl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501470
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
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
2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(6-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-naphthalen-2-yl-2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163995356
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
2-(8-carbazol-9-ylnaphtho[1,2-b][1]benzofuran-5-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(8-carbazol-9-ylnaphtho[1,2-b][1]benzofuran-5-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8-carbazol-9-ylnaphtho[1,2-b][1]benzofuran-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-(8-carbazol-9-ylnaphtho[1,2-b][1]benzofuran-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;9-[5-(4-naphthalen-2-ylquinazolin-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]carbazole;9-[5-(4-phenylquinazolin-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]carbazole
CID 167633816

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 157477610) is 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-c4cccc5oc6ccc(-n7c8ccccc8c8cc9ccccc9cc87)cc6c45)nc4c3sc3ccccc34)ccc2c1.
What is the InChIKey of 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BVTXNGXWCISEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-11-29-24-32(21-20-28(29)10-1)45-47-46(35-15-6-8-19-43(35)53-47)50-48(49-45)36-16-9-18-42-44(36)38-27-33(22-23-41(38)52-42)51-39-17-7-5-14-34(39)37-25-30-12-3-4-13-31(30)26-40(37)51/h1-27H.
What are the key properties of 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157477610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).