2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane

C43H43N5 — CID 130180233

IUPAC2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane
SMILESCc1cc(-c2cc(-c3cc(C)nc(C)c3)cc(C3NC(C4=C5C=CC=CC5CC=C4)NC(C4CC=Cc5ccccc54)N3)c2)cc(C)n1
InChIInChI=1S/C43H43N5/c1-26-19-32(20-27(2)44-26)34-23-35(33-21-28(3)45-29(4)22-33)25-36(24-34)41-46-42(39-17-9-13-30-11-5-7-15-37(30)39)48-43(47-41)40-18-10-14-31-12-6-8-16-38(31)40/h5-13,15-16,18-25,31,39,41-43,46-48H,14,17H2,1-4H3
InChIKeySVXQRNYFLKZNDE-UHFFFAOYSA-N
MW629.85 g/mol
LogP8.68
Rot. Bonds5

About 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane

2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane (PubChem CID 130180233) has the molecular formula C43H43N5 and a molecular weight of 629.85 g/mol. Its IUPAC name is 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane.

Molecular Properties

Compound Name2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane
PubChem CID130180233
Molecular FormulaC43H43N5
Molecular Weight629.85 g/mol
Exact Mass629.35
IUPAC Name2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane
SMILESCc1cc(-c2cc(-c3cc(C)nc(C)c3)cc(C3NC(C4=C5C=CC=CC5CC=C4)NC(C4CC=Cc5ccccc54)N3)c2)cc(C)n1
InChIInChI=1S/C43H43N5/c1-26-19-32(20-27(2)44-26)34-23-35(33-21-28(3)45-29(4)22-33)25-36(24-34)41-46-42(39-17-9-13-30-11-5-7-15-37(30)39)48-43(47-41)40-18-10-14-31-12-6-8-16-38(31)40/h5-13,15-16,18-25,31,39,41-43,46-48H,14,17H2,1-4H3
InChIKeySVXQRNYFLKZNDE-UHFFFAOYSA-N
XLogP8.68
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane with MolForge

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Related Compounds

6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine
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(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate
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3-(1,2-dihydronaphthalen-1-yl)pyrrolidine
CID 19043208
N-(4,4a-dihydronaphthalen-1-yl)-N-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]naphthalen-1-amine
CID 89065092
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1,2-dihydronaphthalen-1-ylphosphane
CID 154530712
14-(4,4a-dihydronaphthalen-1-yl)-10,10-dimethyl-7-phenyl-21-(4-phenylphenyl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 91355521
2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)-9H-carbazole
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2-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-2,9-dihydro-1H-carbazole
CID 142377788
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CID 91099831

Frequently Asked Questions

What is the IUPAC name of 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane?
The IUPAC name of 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane (CID 130180233) is 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane.
What is the SMILES notation for 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane?
The canonical SMILES for 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane is Cc1cc(-c2cc(-c3cc(C)nc(C)c3)cc(C3NC(C4=C5C=CC=CC5CC=C4)NC(C4CC=Cc5ccccc54)N3)c2)cc(C)n1.
What is the InChIKey of 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane?
The InChIKey is SVXQRNYFLKZNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N5/c1-26-19-32(20-27(2)44-26)34-23-35(33-21-28(3)45-29(4)22-33)25-36(24-34)41-46-42(39-17-9-13-30-11-5-7-15-37(30)39)48-43(47-41)40-18-10-14-31-12-6-8-16-38(31)40/h5-13,15-16,18-25,31,39,41-43,46-48H,14,17H2,1-4H3.
What are the key properties of 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane?
2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane has a molecular weight of 629.85 g/mol, XLogP of 8.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane is sourced from PubChem (CID 130180233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).