13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C53H34N2OS — CID 153457782

IUPAC13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)c4oc5ccc6ccccc6c5c4n3)cc21
InChIInChI=1S/C53H34N2OS/c1-53(2)43-22-7-5-18-39(43)40-26-24-36(30-44(40)53)52-54-48(50-49(55-52)47-37-17-4-3-12-31(37)25-27-45(47)56-50)35-16-10-14-33(29-35)32-13-9-15-34(28-32)38-20-11-21-42-41-19-6-8-23-46(41)57-51(38)42/h3-30H,1-2H3
InChIKeyMXFKVJUQFLKZTK-UHFFFAOYSA-N
MW746.94 g/mol
LogP14.87
Rot. Bonds4

About 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 153457782) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID153457782
Molecular FormulaC53H34N2OS
Molecular Weight746.94 g/mol
Exact Mass746.24
IUPAC Name13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)c4oc5ccc6ccccc6c5c4n3)cc21
InChIInChI=1S/C53H34N2OS/c1-53(2)43-22-7-5-18-39(43)40-26-24-36(30-44(40)53)52-54-48(50-49(55-52)47-37-17-4-3-12-31(37)25-27-45(47)56-50)35-16-10-14-33(29-35)32-13-9-15-34(28-32)38-20-11-21-42-41-19-6-8-23-46(41)57-51(38)42/h3-30H,1-2H3
InChIKeyMXFKVJUQFLKZTK-UHFFFAOYSA-N
XLogP14.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158146662
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309394
2-[3-dibenzofuran-2-yl-5-[6-[7-[3-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]dibenzofuran-2-yl]phenyl]-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167197027
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163532400
14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 157322275
2-[8-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167424106
4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine
CID 167349053
2-dibenzothiophen-4-yl-4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602523
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine
CID 170268842

Frequently Asked Questions

What is the IUPAC name of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 153457782) is 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)c4oc5ccc6ccccc6c5c4n3)cc21.
What is the InChIKey of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is MXFKVJUQFLKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-53(2)43-22-7-5-18-39(43)40-26-24-36(30-44(40)53)52-54-48(50-49(55-52)47-37-17-4-3-12-31(37)25-27-45(47)56-50)35-16-10-14-33(29-35)32-13-9-15-34(28-32)38-20-11-21-42-41-19-6-8-23-46(41)57-51(38)42/h3-30H,1-2H3.
What are the key properties of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 746.94 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 153457782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).