2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

C54H30N2O3S — CID 139379882

IUPAC2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESc1ccc2c(c1)oc1ccc(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc(c4)N(c4ccc5oc6ccccc6c5c4)c4cccc5c4oc4c3cccc45)cc12
InChIInChI=1S/C54H30N2O3S/c1-4-16-47-37(9-1)42-29-33(20-22-49(42)57-47)55-35-25-32(31-19-24-52-44(27-31)39-11-3-6-18-51(39)60-52)26-36(28-35)56(34-21-23-50-43(30-34)38-10-2-5-17-48(38)58-50)46-15-8-13-41-40-12-7-14-45(55)53(40)59-54(41)46/h1-30H
InChIKeyHOAZRQCCXRTBGY-UHFFFAOYSA-N
MW786.91 g/mol
LogP16.67
Rot. Bonds3

About 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (PubChem CID 139379882) has the molecular formula C54H30N2O3S and a molecular weight of 786.91 g/mol. Its IUPAC name is 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
PubChem CID139379882
Molecular FormulaC54H30N2O3S
Molecular Weight786.91 g/mol
Exact Mass786.20
IUPAC Name2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESc1ccc2c(c1)oc1ccc(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc(c4)N(c4ccc5oc6ccccc6c5c4)c4cccc5c4oc4c3cccc45)cc12
InChIInChI=1S/C54H30N2O3S/c1-4-16-47-37(9-1)42-29-33(20-22-49(42)57-47)55-35-25-32(31-19-24-52-44(27-31)39-11-3-6-18-51(39)60-52)26-36(28-35)56(34-21-23-50-43(30-34)38-10-2-5-17-48(38)58-50)46-15-8-13-41-40-12-7-14-45(55)53(40)59-54(41)46/h1-30H
InChIKeyHOAZRQCCXRTBGY-UHFFFAOYSA-N
XLogP16.67
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.91
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene with MolForge

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Related Compounds

2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
3-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole
CID 155305717
2-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzofuran;9-[3,5-di(dibenzofuran-2-yl)phenyl]carbazole;2-[3,5-di(dibenzothiophen-2-yl)phenyl]dibenzofuran
CID 162164697
2-dibenzofuran-2-yl-6-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)pyridine
CID 137466524
9-dibenzofuran-2-yl-3-dibenzothiophen-2-ylcarbazole;3-dibenzofuran-2-yl-9-(3-phenylphenyl)carbazole;3,9-di(dibenzothiophen-2-yl)carbazole
CID 158258330
9-[3-dibenzofuran-2-yl-5-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole;9-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole;9-[4-[3-phenyl-5-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]carbazole
CID 162190539
18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007934
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(8-phenyldibenzofuran-2-yl)carbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole;9-(8-phenyldibenzothiophen-2-yl)-3-[9-(8-phenyldibenzothiophen-2-yl)carbazol-3-yl]carbazole
CID 161271655
9-dibenzofuran-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;9-dibenzothiophen-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3,6,9-tris(9-phenylcarbazol-3-yl)carbazole
CID 161382413
3-dibenzofuran-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-(4-phenylphenyl)carbazole
CID 160571144
3-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-9-phenylcarbazole
CID 122451698

Frequently Asked Questions

What is the IUPAC name of 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The IUPAC name of 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (CID 139379882) is 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.
What is the SMILES notation for 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The canonical SMILES for 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is c1ccc2c(c1)oc1ccc(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc(c4)N(c4ccc5oc6ccccc6c5c4)c4cccc5c4oc4c3cccc45)cc12.
What is the InChIKey of 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The InChIKey is HOAZRQCCXRTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2O3S/c1-4-16-47-37(9-1)42-29-33(20-22-49(42)57-47)55-35-25-32(31-19-24-52-44(27-31)39-11-3-6-18-51(39)60-52)26-36(28-35)56(34-21-23-50-43(30-34)38-10-2-5-17-48(38)58-50)46-15-8-13-41-40-12-7-14-45(55)53(40)59-54(41)46/h1-30H.
What are the key properties of 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene has a molecular weight of 786.91 g/mol, XLogP of 16.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is sourced from PubChem (CID 139379882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).