3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene

C44H27NOS2 — CID 90378852

IUPAC3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
SMILESC1=CC2Sc3c(cccc3-n3ccc4c5sc(-c6ccccc6)cc5c5cc(-c6cccc7c6oc6ccccc67)ccc5c43)C2C=C1
InChIInChI=1S/C44H27NOS2/c1-2-10-26(11-3-1)40-25-36-35-24-27(28-14-8-15-32-29-12-4-6-18-38(29)46-42(28)32)20-21-31(35)41-34(43(36)48-40)22-23-45(41)37-17-9-16-33-30-13-5-7-19-39(30)47-44(33)37/h1-25,30,39H
InChIKeyALPBNBJSKOATNE-UHFFFAOYSA-N
MW649.84 g/mol
LogP12.92
Rot. Bonds3

About 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene

3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene (PubChem CID 90378852) has the molecular formula C44H27NOS2 and a molecular weight of 649.84 g/mol. Its IUPAC name is 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene.

Molecular Properties

Compound Name3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
PubChem CID90378852
Molecular FormulaC44H27NOS2
Molecular Weight649.84 g/mol
Exact Mass649.15
IUPAC Name3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
SMILESC1=CC2Sc3c(cccc3-n3ccc4c5sc(-c6ccccc6)cc5c5cc(-c6cccc7c6oc6ccccc67)ccc5c43)C2C=C1
InChIInChI=1S/C44H27NOS2/c1-2-10-26(11-3-1)40-25-36-35-24-27(28-14-8-15-32-29-12-4-6-18-38(29)46-42(28)32)20-21-31(35)41-34(43(36)48-40)22-23-45(41)37-17-9-16-33-30-13-5-7-19-39(30)47-44(33)37/h1-25,30,39H
InChIKeyALPBNBJSKOATNE-UHFFFAOYSA-N
XLogP12.92
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The IUPAC name of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene (CID 90378852) is 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene.
What is the SMILES notation for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The canonical SMILES for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene is C1=CC2Sc3c(cccc3-n3ccc4c5sc(-c6ccccc6)cc5c5cc(-c6cccc7c6oc6ccccc67)ccc5c43)C2C=C1.
What is the InChIKey of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The InChIKey is ALPBNBJSKOATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS2/c1-2-10-26(11-3-1)40-25-36-35-24-27(28-14-8-15-32-29-12-4-6-18-38(29)46-42(28)32)20-21-31(35)41-34(43(36)48-40)22-23-45(41)37-17-9-16-33-30-13-5-7-19-39(30)47-44(33)37/h1-25,30,39H.
What are the key properties of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene has a molecular weight of 649.84 g/mol, XLogP of 12.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene is sourced from PubChem (CID 90378852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).