15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one

C49H29N3O2S — CID 171448115

IUPAC15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one
SMILESO=c1nc2sc3cc(-c4cccc5c4C4C=C(c6ccc7c8ccccc8c8ccccc8c7c6)C=CC4O5)c4ccccc4c3n2nc1-c1ccccc1
InChIInChI=1S/C49H29N3O2S/c53-48-46(28-11-2-1-3-12-28)51-52-47-38-18-9-8-17-35(38)40(27-44(47)55-49(52)50-48)37-19-10-20-43-45(37)41-26-30(22-24-42(41)54-43)29-21-23-36-33-15-5-4-13-31(33)32-14-6-7-16-34(32)39(36)25-29/h1-27,41-42H
InChIKeyUBXZBKISUJZEDL-UHFFFAOYSA-N
MW723.86 g/mol
LogP11.75
Rot. Bonds3

About 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one

15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one (PubChem CID 171448115) has the molecular formula C49H29N3O2S and a molecular weight of 723.86 g/mol. Its IUPAC name is 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one.

Molecular Properties

Compound Name15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one
PubChem CID171448115
Molecular FormulaC49H29N3O2S
Molecular Weight723.86 g/mol
Exact Mass723.20
IUPAC Name15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one
SMILESO=c1nc2sc3cc(-c4cccc5c4C4C=C(c6ccc7c8ccccc8c8ccccc8c7c6)C=CC4O5)c4ccccc4c3n2nc1-c1ccccc1
InChIInChI=1S/C49H29N3O2S/c53-48-46(28-11-2-1-3-12-28)51-52-47-38-18-9-8-17-35(38)40(27-44(47)55-49(52)50-48)37-19-10-20-43-45(37)41-26-30(22-24-42(41)54-43)29-21-23-36-33-15-5-4-13-31(33)32-14-6-7-16-34(32)39(36)25-29/h1-27,41-42H
InChIKeyUBXZBKISUJZEDL-UHFFFAOYSA-N
XLogP11.75
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one with MolForge

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Related Compounds

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CID 146620678
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
14-phenyl-8-triphenylen-2-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 163628646
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3-(4a,9b-dihydrodibenzofuran-2-yl)-6-methyl-9-phenylcarbazole
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9-[3-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-naphthalen-1-ylcarbazole
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2-phenyl-9-[2-(2-triphenylen-2-ylphenyl)phenyl]-4a,9a-dihydrocarbazole
CID 174278251
9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran
CID 166723075
3-[5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene;3-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one?
The IUPAC name of 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one (CID 171448115) is 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one.
What is the SMILES notation for 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one?
The canonical SMILES for 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one is O=c1nc2sc3cc(-c4cccc5c4C4C=C(c6ccc7c8ccccc8c8ccccc8c7c6)C=CC4O5)c4ccccc4c3n2nc1-c1ccccc1.
What is the InChIKey of 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one?
The InChIKey is UBXZBKISUJZEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O2S/c53-48-46(28-11-2-1-3-12-28)51-52-47-38-18-9-8-17-35(38)40(27-44(47)55-49(52)50-48)37-19-10-20-43-45(37)41-26-30(22-24-42(41)54-43)29-21-23-36-33-15-5-4-13-31(33)32-14-6-7-16-34(32)39(36)25-29/h1-27,41-42H.
What are the key properties of 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one?
15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one has a molecular weight of 723.86 g/mol, XLogP of 11.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-8-(8-triphenylen-2-yl-5a,9a-dihydrodibenzofuran-1-yl)-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-14-one is sourced from PubChem (CID 171448115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).