14-dibenzofuran-4-yl-3-dibenzothiophen-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

C44H25NOS2 — CID 90363368

IUPAC14-dibenzofuran-4-yl-3-dibenzothiophen-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
SMILESc1ccc(-c2cc3c4cc(-c5cccc6c5oc5ccccc56)ccc4c4c(ccn4-c4cccc5c4sc4ccccc45)c3s2)cc1
InChIInChI=1S/C44H25NOS2/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/h1-25H
InChIKeyUQRVMKNPTWNYSL-UHFFFAOYSA-N
MW647.82 g/mol
LogP13.60
Rot. Bonds3

About 14-dibenzofuran-4-yl-3-dibenzothiophen-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

14-dibenzofuran-4-yl-3-dibenzothiophen-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 90363368) has the molecular formula C44H25NOS2 and a molecular weight of 647.82 g/mol. Its IUPAC name is 14-dibenzofuran-4-yl-3-dibenzothiophen-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 Name14-dibenzofuran-4-yl-3-dibenzothiophen-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 CID90363368
Molecular FormulaC44H25NOS2
Molecular Weight647.82 g/mol
Exact Mass647.14
IUPAC Name14-dibenzofuran-4-yl-3-dibenzothiophen-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
SMILESc1ccc(-c2cc3c4cc(-c5cccc6c5oc5ccccc56)ccc4c4c(ccn4-c4cccc5c4sc4ccccc45)c3s2)cc1
InChIInChI=1S/C44H25NOS2/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/h1-25H
InChIKeyUQRVMKNPTWNYSL-UHFFFAOYSA-N
XLogP13.60
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-dibenzofuran-4-yl-3-dibenzothiophen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-4-yl-3-dibenzothiophen-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 14-dibenzofuran-4-yl-3-dibenzothiophen-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 90363368) is 14-dibenzofuran-4-yl-3-dibenzothiophen-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 14-dibenzofuran-4-yl-3-dibenzothiophen-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 14-dibenzofuran-4-yl-3-dibenzothiophen-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 c1ccc(-c2cc3c4cc(-c5cccc6c5oc5ccccc56)ccc4c4c(ccn4-c4cccc5c4sc4ccccc45)c3s2)cc1.
What is the InChIKey of 14-dibenzofuran-4-yl-3-dibenzothiophen-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 UQRVMKNPTWNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NOS2/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/h1-25H.
What are the key properties of 14-dibenzofuran-4-yl-3-dibenzothiophen-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?
14-dibenzofuran-4-yl-3-dibenzothiophen-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 647.82 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-4-yl-3-dibenzothiophen-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 90363368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).