2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C48H29N3OS — CID 166819898

IUPAC2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2NC(c3cc4ccccc4c4c3oc3c(-n5c6ccccc6c6cc7ccccc7cc65)cccc34)=Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C48H29N3OS/c1-2-13-28(14-3-1)43-47-44(34-20-9-11-24-41(34)53-47)50-48(49-43)37-26-31-17-6-7-18-32(31)42-35-21-12-23-39(45(35)52-46(37)42)51-38-22-10-8-19-33(38)36-25-29-15-4-5-16-30(29)27-40(36)51/h1-27,43H,(H,49,50)
InChIKeyHYQIYWIUFLXNMX-UHFFFAOYSA-N
MW695.85 g/mol
LogP12.98
Rot. Bonds3

About 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166819898) has the molecular formula C48H29N3OS and a molecular weight of 695.85 g/mol. Its IUPAC name is 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID166819898
Molecular FormulaC48H29N3OS
Molecular Weight695.85 g/mol
Exact Mass695.20
IUPAC Name2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2NC(c3cc4ccccc4c4c3oc3c(-n5c6ccccc6c6cc7ccccc7cc65)cccc34)=Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C48H29N3OS/c1-2-13-28(14-3-1)43-47-44(34-20-9-11-24-41(34)53-47)50-48(49-43)37-26-31-17-6-7-18-32(31)42-35-21-12-23-39(45(35)52-46(37)42)51-38-22-10-8-19-33(38)36-25-29-15-4-5-16-30(29)27-40(36)51/h1-27,43H,(H,49,50)
InChIKeyHYQIYWIUFLXNMX-UHFFFAOYSA-N
XLogP12.98
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

5-[6-(4-phenyl-3,4-dihydroquinazolin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 154968692
5-[6-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 154968691
2-[7-(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-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491085
2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491243
5-[6-(4-phenylquinazolin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 164707859
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 164707562
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
9-[6-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 164707544
12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-a]carbazole
CID 164707932
5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
CID 166699519
5-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]-7-phenylindolo[2,3-b]carbazole
CID 167200347
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

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 166819898) is 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(C2NC(c3cc4ccccc4c4c3oc3c(-n5c6ccccc6c6cc7ccccc7cc65)cccc34)=Nc3c2sc2ccccc32)cc1.
What is the InChIKey of 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HYQIYWIUFLXNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3OS/c1-2-13-28(14-3-1)43-47-44(34-20-9-11-24-41(34)53-47)50-48(49-43)37-26-31-17-6-7-18-32(31)42-35-21-12-23-39(45(35)52-46(37)42)51-38-22-10-8-19-33(38)36-25-29-15-4-5-16-30(29)27-40(36)51/h1-27,43H,(H,49,50).
What are the key properties of 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 695.85 g/mol, XLogP of 12.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166819898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).