2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C48H27N3OS — CID 155789284

IUPAC2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)c4sc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C48H27N3OS/c1-4-15-39-34(11-1)36-14-7-9-28-10-8-16-40(44(28)36)51(39)33-23-21-29-25-32(20-19-30(29)26-33)48-49-45(47-46(50-48)37-13-3-6-18-43(37)53-47)31-22-24-42-38(27-31)35-12-2-5-17-41(35)52-42/h1-27H
InChIKeyNDDUTBUODCVQPE-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.83
Rot. Bonds3

About 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155789284) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155789284
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)c4sc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C48H27N3OS/c1-4-15-39-34(11-1)36-14-7-9-28-10-8-16-40(44(28)36)51(39)33-23-21-29-25-32(20-19-30(29)26-33)48-49-45(47-46(50-48)37-13-3-6-18-43(37)53-47)31-22-24-42-38(27-31)35-12-2-5-17-41(35)52-42/h1-27H
InChIKeyNDDUTBUODCVQPE-UHFFFAOYSA-N
XLogP13.83
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-[3-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788624
2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 154936937
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149218724
4-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157477610
12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788914
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795

Frequently Asked Questions

What is the IUPAC name of 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 155789284) is 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)c4sc5ccccc5c4n3)ccc2c1.
What is the InChIKey of 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NDDUTBUODCVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-4-15-39-34(11-1)36-14-7-9-28-10-8-16-40(44(28)36)51(39)33-23-21-29-25-32(20-19-30(29)26-33)48-49-45(47-46(50-48)37-13-3-6-18-43(37)53-47)31-22-24-42-38(27-31)35-12-2-5-17-41(35)52-42/h1-27H.
What are the key properties of 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155789284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).