19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C78H44N2O2S — CID 161045482

IUPAC19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1cc(-c2nc3c4ccccc4c4c5ccccc5oc4c3c3ccccc23)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc2c(c1)cc(-c1nc3c4ccccc4c4c5ccccc5oc4c3c3ccccc13)c1ccccc12
InChIInChI=1S/C41H23NOS.C37H21NO/c1-4-17-31-28(14-1)36-33-18-5-7-21-34(33)43-40(36)37-29-15-2-3-16-30(29)38(42-39(31)37)25-12-9-11-24(23-25)26-19-10-20-32-27-13-6-8-22-35(27)44-41(26)32;1-2-12-23-22(11-1)21-31(25-14-4-3-13-24(23)25)35-28-17-7-6-16-27(28)34-36(38-35)29-18-8-5-15-26(29)33-30-19-9-10-20-32(30)39-37(33)34/h1-23H;1-21H
InChIKeyUBLFXJJYZVBEOP-UHFFFAOYSA-N
MW1073.29 g/mol
LogP22.56
Rot. Bonds3

About 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 161045482) has the molecular formula C78H44N2O2S and a molecular weight of 1073.29 g/mol. Its IUPAC name is 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
PubChem CID161045482
Molecular FormulaC78H44N2O2S
Molecular Weight1073.29 g/mol
Exact Mass1072.31
IUPAC Name19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1cc(-c2nc3c4ccccc4c4c5ccccc5oc4c3c3ccccc23)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc2c(c1)cc(-c1nc3c4ccccc4c4c5ccccc5oc4c3c3ccccc13)c1ccccc12
InChIInChI=1S/C41H23NOS.C37H21NO/c1-4-17-31-28(14-1)36-33-18-5-7-21-34(33)43-40(36)37-29-15-2-3-16-30(29)38(42-39(31)37)25-12-9-11-24(23-25)26-19-10-20-32-27-13-6-8-22-35(27)44-41(26)32;1-2-12-23-22(11-1)21-31(25-14-4-3-13-24(23)25)35-28-17-7-6-16-27(28)34-36(38-35)29-18-8-5-15-26(29)33-30-19-9-10-20-32(30)39-37(33)34/h1-23H;1-21H
InChIKeyUBLFXJJYZVBEOP-UHFFFAOYSA-N
XLogP22.56
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.29
LogP ≤ 522.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 161045482) is 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1cc(-c2nc3c4ccccc4c4c5ccccc5oc4c3c3ccccc23)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc2c(c1)cc(-c1nc3c4ccccc4c4c5ccccc5oc4c3c3ccccc13)c1ccccc12.
What is the InChIKey of 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The InChIKey is UBLFXJJYZVBEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23NOS.C37H21NO/c1-4-17-31-28(14-1)36-33-18-5-7-21-34(33)43-40(36)37-29-15-2-3-16-30(29)38(42-39(31)37)25-12-9-11-24(23-25)26-19-10-20-32-27-13-6-8-22-35(27)44-41(26)32;1-2-12-23-22(11-1)21-31(25-14-4-3-13-24(23)25)35-28-17-7-6-16-27(28)34-36(38-35)29-18-8-5-15-26(29)33-30-19-9-10-20-32(30)39-37(33)34/h1-23H;1-21H.
What are the key properties of 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 1073.29 g/mol, XLogP of 22.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-dibenzothiophen-4-ylphenyl)-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenanthren-9-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 161045482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).