2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C48H27N3OS — CID 167424306

IUPAC2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c4c3oc3c5ccccc5ccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-13-29(14-3-1)43-47-44(34-19-9-11-21-41(34)53-47)50-48(49-43)36-24-25-39(42-35-23-22-28-12-6-7-17-32(28)45(35)52-46(36)42)51-38-20-10-8-18-33(38)37-26-30-15-4-5-16-31(30)27-40(37)51/h1-27H
InChIKeyBWAFHKWSTGWCBI-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167424306) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167424306
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c4c3oc3c5ccccc5ccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-13-29(14-3-1)43-47-44(34-19-9-11-21-41(34)53-47)50-48(49-43)36-24-25-39(42-35-23-22-28-12-6-7-17-32(28)45(35)52-46(36)42)51-38-20-10-8-18-33(38)37-26-30-15-4-5-16-31(30)27-40(37)51/h1-27H
InChIKeyBWAFHKWSTGWCBI-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

2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164847833
2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491393
5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 166699413
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
2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8-carbazol-9-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;9-[6-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole;4-phenyl-2-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[2,1-b][1]benzofuran-6-yl]-[1]benzothiolo[3,2-d]pyrimidine;5-[6-(4-phenylquinazolin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole;9-[6-(4-phenylquinazolin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 165098177
5-[10-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 166700028
2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501389
4-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-2-dibenzofuran-1-yl-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 174311983
5-[10-(4-carbazol-9-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 167347761
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699331
2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491011

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 167424306) is 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c4c3oc3c5ccccc5ccc34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BWAFHKWSTGWCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-13-29(14-3-1)43-47-44(34-19-9-11-21-41(34)53-47)50-48(49-43)36-24-25-39(42-35-23-22-28-12-6-7-17-32(28)45(35)52-46(36)42)51-38-20-10-8-18-33(38)37-26-30-15-4-5-16-31(30)27-40(37)51/h1-27H.
What are the key properties of 2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[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-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167424306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).