2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C48H27N3S2 — CID 170412454

IUPAC2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cccc5sc6cc(-n7c8ccccc8c8ccc9ccccc9c87)ccc6c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C48H27N3S2/c1-2-12-30-26-31(21-20-28(30)10-1)44-47-45(37-15-6-8-18-40(37)53-47)50-48(49-44)38-16-9-19-41-43(38)36-25-23-32(27-42(36)52-41)51-39-17-7-5-14-34(39)35-24-22-29-11-3-4-13-33(29)46(35)51/h1-27H
InChIKeyDFGWGGPPOSJJHR-UHFFFAOYSA-N
MW709.90 g/mol
LogP13.95
Rot. Bonds3

About 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170412454) has the molecular formula C48H27N3S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170412454
Molecular FormulaC48H27N3S2
Molecular Weight709.90 g/mol
Exact Mass709.16
IUPAC Name2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cccc5sc6cc(-n7c8ccccc8c8ccc9ccccc9c87)ccc6c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C48H27N3S2/c1-2-12-30-26-31(21-20-28(30)10-1)44-47-45(37-15-6-8-18-40(37)53-47)50-48(49-44)38-16-9-19-41-43(38)36-25-23-32(27-42(36)52-41)51-39-17-7-5-14-34(39)35-24-22-29-11-3-4-13-33(29)46(35)51/h1-27H
InChIKeyDFGWGGPPOSJJHR-UHFFFAOYSA-N
XLogP13.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.90
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157142217
2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170118100
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157477610
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
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
2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501389
12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 162703761
4-naphthalen-2-yl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501470
2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159812104
24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 137421836
12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-a]carbazole;12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-a]carbazole;7-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
CID 165101586

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170412454) is 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-c4cccc5sc6cc(-n7c8ccccc8c8ccc9ccccc9c87)ccc6c45)nc4c3sc3ccccc34)ccc2c1.
What is the InChIKey of 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is DFGWGGPPOSJJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S2/c1-2-12-30-26-31(21-20-28(30)10-1)44-47-45(37-15-6-8-18-40(37)53-47)50-48(49-44)38-16-9-19-41-43(38)36-25-23-32(27-42(36)52-41)51-39-17-7-5-14-34(39)35-24-22-29-11-3-4-13-33(29)46(35)51/h1-27H.
What are the key properties of 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 709.90 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170412454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).