9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C43H28N6 — CID 146325366

IUPAC9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc2c(C3=NC(c4ccc(-c5nc6ccccc6c6nc7ccccn7c56)cc4)N=C(c4cccc5ccccc45)N3)cccc2c1
InChIInChI=1S/C43H28N6/c1-3-15-31-27(11-1)13-9-18-33(31)42-46-41(47-43(48-42)34-19-10-14-28-12-2-4-16-32(28)34)30-24-22-29(23-25-30)38-40-39(35-17-5-6-20-36(35)44-38)45-37-21-7-8-26-49(37)40/h1-26,41H,(H,46,47,48)
InChIKeyCDYLVBKJUUJSAL-UHFFFAOYSA-N
MW628.74 g/mol
LogP9.50
Rot. Bonds4

About 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 146325366) has the molecular formula C43H28N6 and a molecular weight of 628.74 g/mol. Its IUPAC name is 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID146325366
Molecular FormulaC43H28N6
Molecular Weight628.74 g/mol
Exact Mass628.24
IUPAC Name9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc2c(C3=NC(c4ccc(-c5nc6ccccc6c6nc7ccccn7c56)cc4)N=C(c4cccc5ccccc45)N3)cccc2c1
InChIInChI=1S/C43H28N6/c1-3-15-31-27(11-1)13-9-18-33(31)42-46-41(47-43(48-42)34-19-10-14-28-12-2-4-16-32(28)34)30-24-22-29(23-25-30)38-40-39(35-17-5-6-20-36(35)44-38)45-37-21-7-8-26-49(37)40/h1-26,41H,(H,46,47,48)
InChIKeyCDYLVBKJUUJSAL-UHFFFAOYSA-N
XLogP9.50
TPSA66.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325366) is 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc2c(C3=NC(c4ccc(-c5nc6ccccc6c6nc7ccccn7c56)cc4)N=C(c4cccc5ccccc45)N3)cccc2c1.
What is the InChIKey of 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is CDYLVBKJUUJSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N6/c1-3-15-31-27(11-1)13-9-18-33(31)42-46-41(47-43(48-42)34-19-10-14-28-12-2-4-16-32(28)34)30-24-22-29(23-25-30)38-40-39(35-17-5-6-20-36(35)44-38)45-37-21-7-8-26-49(37)40/h1-26,41H,(H,46,47,48).
What are the key properties of 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 628.74 g/mol, XLogP of 9.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-dinaphthalen-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 146325366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).