6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C43H40N4 — CID 130180832

IUPAC6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1=NCC(c2ccc(-c3cc(C4=NC(c5ccccc5)NC(c5ccccc5)N4)cc(C4C=CCC5C=CC=CC54)c3)cc2)C=C1
InChIInChI=1S/C43H40N4/c1-29-19-20-35(28-44-29)30-21-23-31(24-22-30)36-25-37(40-18-10-16-32-11-8-9-17-39(32)40)27-38(26-36)43-46-41(33-12-4-2-5-13-33)45-42(47-43)34-14-6-3-7-15-34/h2-15,17-27,32,35,39-42,45H,16,28H2,1H3,(H,46,47)
InChIKeyALEJVGGFQCBBFP-UHFFFAOYSA-N
MW612.82 g/mol
LogP9.21
Rot. Bonds6

About 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 130180832) has the molecular formula C43H40N4 and a molecular weight of 612.82 g/mol. Its IUPAC name is 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID130180832
Molecular FormulaC43H40N4
Molecular Weight612.82 g/mol
Exact Mass612.33
IUPAC Name6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1=NCC(c2ccc(-c3cc(C4=NC(c5ccccc5)NC(c5ccccc5)N4)cc(C4C=CCC5C=CC=CC54)c3)cc2)C=C1
InChIInChI=1S/C43H40N4/c1-29-19-20-35(28-44-29)30-21-23-31(24-22-30)36-25-37(40-18-10-16-32-11-8-9-17-39(32)40)27-38(26-36)43-46-41(33-12-4-2-5-13-33)45-42(47-43)34-14-6-3-7-15-34/h2-15,17-27,32,35,39-42,45H,16,28H2,1H3,(H,46,47)
InChIKeyALEJVGGFQCBBFP-UHFFFAOYSA-N
XLogP9.21
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 130180832) is 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is CC1=NCC(c2ccc(-c3cc(C4=NC(c5ccccc5)NC(c5ccccc5)N4)cc(C4C=CCC5C=CC=CC54)c3)cc2)C=C1.
What is the InChIKey of 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is ALEJVGGFQCBBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4/c1-29-19-20-35(28-44-29)30-21-23-31(24-22-30)36-25-37(40-18-10-16-32-11-8-9-17-39(32)40)27-38(26-36)43-46-41(33-12-4-2-5-13-33)45-42(47-43)34-14-6-3-7-15-34/h2-15,17-27,32,35,39-42,45H,16,28H2,1H3,(H,46,47).
What are the key properties of 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 612.82 g/mol, XLogP of 9.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,4,4a,8a-tetrahydronaphthalen-1-yl)-5-[4-(6-methyl-2,3-dihydropyridin-3-yl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 130180832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).