2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine

C44H45N3O — CID 138636321

IUPAC2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine
SMILESC1=CCCC(c2nc(C3=CC=CC4C=CC=CC34)nc(C3C=C(C4(c5ccccc5)C5CCCC=C5O[C@@H]5C=CCCC54)CCC3)n2)=C1
InChIInChI=1S/C44H45N3O/c1-3-16-31(17-4-1)41-45-42(47-43(46-41)36-24-14-18-30-15-7-8-23-35(30)36)32-19-13-22-34(29-32)44(33-20-5-2-6-21-33)37-25-9-11-27-39(37)48-40-28-12-10-26-38(40)44/h1-3,5-8,11,14-16,18,20-21,23-24,27-30,32,35,37-39H,4,9-10,12-13,17,19,22,25-26H2/t30?,32?,35?,37?,38?,39-,44?/m1/s1
InChIKeyIMRQQHWZPBNPPZ-ZOIJZPDPSA-N
MW631.86 g/mol
LogP10.10
Rot. Bonds5

About 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine

2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine (PubChem CID 138636321) has the molecular formula C44H45N3O and a molecular weight of 631.86 g/mol. Its IUPAC name is 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine
PubChem CID138636321
Molecular FormulaC44H45N3O
Molecular Weight631.86 g/mol
Exact Mass631.36
IUPAC Name2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine
SMILESC1=CCCC(c2nc(C3=CC=CC4C=CC=CC34)nc(C3C=C(C4(c5ccccc5)C5CCCC=C5O[C@@H]5C=CCCC54)CCC3)n2)=C1
InChIInChI=1S/C44H45N3O/c1-3-16-31(17-4-1)41-45-42(47-43(46-41)36-24-14-18-30-15-7-8-23-35(30)36)32-19-13-22-34(29-32)44(33-20-5-2-6-21-33)37-25-9-11-27-39(37)48-40-28-12-10-26-38(40)44/h1-3,5-8,11,14-16,18,20-21,23-24,27-30,32,35,37-39H,4,9-10,12-13,17,19,22,25-26H2/t30?,32?,35?,37?,38?,39-,44?/m1/s1
InChIKeyIMRQQHWZPBNPPZ-ZOIJZPDPSA-N
XLogP10.10
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine?
The IUPAC name of 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine (CID 138636321) is 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine is C1=CCCC(c2nc(C3=CC=CC4C=CC=CC34)nc(C3C=C(C4(c5ccccc5)C5CCCC=C5O[C@@H]5C=CCCC54)CCC3)n2)=C1.
What is the InChIKey of 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine?
The InChIKey is IMRQQHWZPBNPPZ-ZOIJZPDPSA-N. The full InChI is InChI=1S/C44H45N3O/c1-3-16-31(17-4-1)41-45-42(47-43(46-41)36-24-14-18-30-15-7-8-23-35(30)36)32-19-13-22-34(29-32)44(33-20-5-2-6-21-33)37-25-9-11-27-39(37)48-40-28-12-10-26-38(40)44/h1-3,5-8,11,14-16,18,20-21,23-24,27-30,32,35,37-39H,4,9-10,12-13,17,19,22,25-26H2/t30?,32?,35?,37?,38?,39-,44?/m1/s1.
What are the key properties of 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine?
2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine has a molecular weight of 631.86 g/mol, XLogP of 10.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,8a-dihydronaphthalen-1-yl)-4-[3-[(10aR)-9-phenyl-1,2,3,7,8,8a,9a,10a-octahydroxanthen-9-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazine is sourced from PubChem (CID 138636321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).