2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C48H29N3S2 — CID 170118100

IUPAC2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2c3cc4ccccc4cc3N(c3ccc4c(c3)sc3cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c34)C2C=C1
InChIInChI=1S/C48H29N3S2/c1-2-11-29-24-32(21-20-28(29)10-1)45-47-46(36-15-6-8-18-41(36)53-47)50-48(49-45)37-16-9-19-42-44(37)35-23-22-33(27-43(35)52-42)51-39-17-7-5-14-34(39)38-25-30-12-3-4-13-31(30)26-40(38)51/h1-27,34,39H
InChIKeyDWGUNCGZHVXBAO-UHFFFAOYSA-N
MW711.92 g/mol
LogP13.58
Rot. Bonds3

About 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170118100) has the molecular formula C48H29N3S2 and a molecular weight of 711.92 g/mol. Its IUPAC name is 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170118100
Molecular FormulaC48H29N3S2
Molecular Weight711.92 g/mol
Exact Mass711.18
IUPAC Name2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2c3cc4ccccc4cc3N(c3ccc4c(c3)sc3cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c34)C2C=C1
InChIInChI=1S/C48H29N3S2/c1-2-11-29-24-32(21-20-28(29)10-1)45-47-46(36-15-6-8-18-41(36)53-47)50-48(49-45)37-16-9-19-42-44(37)35-23-22-33(27-43(35)52-42)51-39-17-7-5-14-34(39)38-25-30-12-3-4-13-31(30)26-40(38)51/h1-27,34,39H
InChIKeyDWGUNCGZHVXBAO-UHFFFAOYSA-N
XLogP13.58
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.92
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170412454
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538
4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978702
4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176853419
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-naphthalen-2-yl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501470
4-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159176355
2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157477610

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170118100) is 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is C1=CC2c3cc4ccccc4cc3N(c3ccc4c(c3)sc3cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c34)C2C=C1.
What is the InChIKey of 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is DWGUNCGZHVXBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S2/c1-2-11-29-24-32(21-20-28(29)10-1)45-47-46(36-15-6-8-18-41(36)53-47)50-48(49-45)37-16-9-19-42-44(37)35-23-22-33(27-43(35)52-42)51-39-17-7-5-14-34(39)38-25-30-12-3-4-13-31(30)26-40(38)51/h1-27,34,39H.
What are the key properties of 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 711.92 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170118100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).