8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C50H28N6OS — CID 58511162

IUPAC8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc(-c2ccc3oc4ccc(-n5c6ccncc6c6cnccc65)cc4c3c2)cc(-c2ccc3sc4ccc(-n5c6ccncc6c6cnccc65)cc4c3c2)c1
InChIInChI=1S/C50H28N6OS/c1-2-29(31-4-8-47-35(21-31)36-23-33(6-9-48(36)57-47)55-43-12-16-51-25-39(43)40-26-52-17-13-44(40)55)20-30(3-1)32-5-10-49-37(22-32)38-24-34(7-11-50(38)58-49)56-45-14-18-53-27-41(45)42-28-54-19-15-46(42)56/h1-28H
InChIKeyCQTJKRTWIRRPHS-UHFFFAOYSA-N
MW760.88 g/mol
LogP13.06
Rot. Bonds4

About 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58511162) has the molecular formula C50H28N6OS and a molecular weight of 760.88 g/mol. Its IUPAC name is 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58511162
Molecular FormulaC50H28N6OS
Molecular Weight760.88 g/mol
Exact Mass760.20
IUPAC Name8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc(-c2ccc3oc4ccc(-n5c6ccncc6c6cnccc65)cc4c3c2)cc(-c2ccc3sc4ccc(-n5c6ccncc6c6cnccc65)cc4c3c2)c1
InChIInChI=1S/C50H28N6OS/c1-2-29(31-4-8-47-35(21-31)36-23-33(6-9-48(36)57-47)55-43-12-16-51-25-39(43)40-26-52-17-13-44(40)55)20-30(3-1)32-5-10-49-37(22-32)38-24-34(7-11-50(38)58-49)56-45-14-18-53-27-41(45)42-28-54-19-15-46(42)56/h1-28H
InChIKeyCQTJKRTWIRRPHS-UHFFFAOYSA-N
XLogP13.06
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.88
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58511162) is 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc(-c2ccc3oc4ccc(-n5c6ccncc6c6cnccc65)cc4c3c2)cc(-c2ccc3sc4ccc(-n5c6ccncc6c6cnccc65)cc4c3c2)c1.
What is the InChIKey of 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CQTJKRTWIRRPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6OS/c1-2-29(31-4-8-47-35(21-31)36-23-33(6-9-48(36)57-47)55-43-12-16-51-25-39(43)40-26-52-17-13-44(40)55)20-30(3-1)32-5-10-49-37(22-32)38-24-34(7-11-50(38)58-49)56-45-14-18-53-27-41(45)42-28-54-19-15-46(42)56/h1-28H.
What are the key properties of 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 760.88 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[3-[8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58511162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).