8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C38H22N6S — CID 58099732

IUPAC8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccncc3c3cccnc32)c(-c2cccc3c2sc2c(-n4c5ccncc5c5cccnc54)cccc23)c1
InChIInChI=1S/C38H22N6S/c1-2-13-31(43-32-15-19-39-21-29(32)27-11-5-17-41-37(27)43)23(7-1)24-8-3-9-25-26-10-4-14-34(36(26)45-35(24)25)44-33-16-20-40-22-30(33)28-12-6-18-42-38(28)44/h1-22H
InChIKeyUCFVPZMOMGCPOS-UHFFFAOYSA-N
MW594.70 g/mol
LogP9.50
Rot. Bonds3

About 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58099732) has the molecular formula C38H22N6S and a molecular weight of 594.70 g/mol. Its IUPAC name is 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58099732
Molecular FormulaC38H22N6S
Molecular Weight594.70 g/mol
Exact Mass594.16
IUPAC Name8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccncc3c3cccnc32)c(-c2cccc3c2sc2c(-n4c5ccncc5c5cccnc54)cccc23)c1
InChIInChI=1S/C38H22N6S/c1-2-13-31(43-32-15-19-39-21-29(32)27-11-5-17-41-37(27)43)23(7-1)24-8-3-9-25-26-10-4-14-34(36(26)45-35(24)25)44-33-16-20-40-22-30(33)28-12-6-18-42-38(28)44/h1-22H
InChIKeyUCFVPZMOMGCPOS-UHFFFAOYSA-N
XLogP9.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-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-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58099732) is 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-n2c3ccncc3c3cccnc32)c(-c2cccc3c2sc2c(-n4c5ccncc5c5cccnc54)cccc23)c1.
What is the InChIKey of 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is UCFVPZMOMGCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N6S/c1-2-13-31(43-32-15-19-39-21-29(32)27-11-5-17-41-37(27)43)23(7-1)24-8-3-9-25-26-10-4-14-34(36(26)45-35(24)25)44-33-16-20-40-22-30(33)28-12-6-18-42-38(28)44/h1-22H.
What are the key properties of 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 594.70 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58099732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).