20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C44H30N6O — CID 165030482

IUPAC20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESc1ccc(C2NC(n3c4ccccc4c4ccc5c6cccnc6n(-c6ccccc6)c5c43)=NC(c3ccc4oc5ccccc5c4c3)N2)cc1
InChIInChI=1S/C44H30N6O/c1-3-12-27(13-4-1)41-46-42(28-21-24-38-35(26-28)31-17-8-10-20-37(31)51-38)48-44(47-41)50-36-19-9-7-16-30(36)32-22-23-33-34-18-11-25-45-43(34)49(39(33)40(32)50)29-14-5-2-6-15-29/h1-26,41-42,46H,(H,47,48)
InChIKeyMOOCRSDBQIZANK-UHFFFAOYSA-N
MW658.77 g/mol
LogP9.98
Rot. Bonds3

About 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 165030482) has the molecular formula C44H30N6O and a molecular weight of 658.77 g/mol. Its IUPAC name is 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID165030482
Molecular FormulaC44H30N6O
Molecular Weight658.77 g/mol
Exact Mass658.25
IUPAC Name20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESc1ccc(C2NC(n3c4ccccc4c4ccc5c6cccnc6n(-c6ccccc6)c5c43)=NC(c3ccc4oc5ccccc5c4c3)N2)cc1
InChIInChI=1S/C44H30N6O/c1-3-12-27(13-4-1)41-46-42(28-21-24-38-35(26-28)31-17-8-10-20-37(31)51-38)48-44(47-41)50-36-19-9-7-16-30(36)32-22-23-33-34-18-11-25-45-43(34)49(39(33)40(32)50)29-14-5-2-6-15-29/h1-26,41-42,46H,(H,47,48)
InChIKeyMOOCRSDBQIZANK-UHFFFAOYSA-N
XLogP9.98
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

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CID 156577807

Frequently Asked Questions

What is the IUPAC name of 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 165030482) is 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is c1ccc(C2NC(n3c4ccccc4c4ccc5c6cccnc6n(-c6ccccc6)c5c43)=NC(c3ccc4oc5ccccc5c4c3)N2)cc1.
What is the InChIKey of 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is MOOCRSDBQIZANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6O/c1-3-12-27(13-4-1)41-46-42(28-21-24-38-35(26-28)31-17-8-10-20-37(31)51-38)48-44(47-41)50-36-19-9-7-16-30(36)32-22-23-33-34-18-11-25-45-43(34)49(39(33)40(32)50)29-14-5-2-6-15-29/h1-26,41-42,46H,(H,47,48).
What are the key properties of 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 658.77 g/mol, XLogP of 9.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 165030482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).