4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine

C38H42N4 — CID 146646715

IUPAC4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCCC(C2=NC(C3=CC=C(C4=CC=N4)C(C4C5CCC=CC5CC5C=CCCC54)C3)N=C(C3C=CC=CC3)N2)=C1
InChIInChI=1S/C38H42N4/c1-3-11-25(12-4-1)36-40-37(26-13-5-2-6-14-26)42-38(41-36)29-19-20-32(34-21-22-39-34)33(24-29)35-30-17-9-7-15-27(30)23-28-16-8-10-18-31(28)35/h1-5,7-8,11,13,15-16,19-22,25,27-28,30-31,33,35,38H,6,9-10,12,14,17-18,23-24H2,(H,40,41,42)
InChIKeyXFUWWEUHWPEZSE-UHFFFAOYSA-N
MW554.78 g/mol
LogP8.15
Rot. Bonds5

About 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine

4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine (PubChem CID 146646715) has the molecular formula C38H42N4 and a molecular weight of 554.78 g/mol. Its IUPAC name is 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine
PubChem CID146646715
Molecular FormulaC38H42N4
Molecular Weight554.78 g/mol
Exact Mass554.34
IUPAC Name4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCCC(C2=NC(C3=CC=C(C4=CC=N4)C(C4C5CCC=CC5CC5C=CCCC54)C3)N=C(C3C=CC=CC3)N2)=C1
InChIInChI=1S/C38H42N4/c1-3-11-25(12-4-1)36-40-37(26-13-5-2-6-14-26)42-38(41-36)29-19-20-32(34-21-22-39-34)33(24-29)35-30-17-9-7-15-27(30)23-28-16-8-10-18-31(28)35/h1-5,7-8,11,13,15-16,19-22,25,27-28,30-31,33,35,38H,6,9-10,12,14,17-18,23-24H2,(H,40,41,42)
InChIKeyXFUWWEUHWPEZSE-UHFFFAOYSA-N
XLogP8.15
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine (CID 146646715) is 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine is C1=CCCC(C2=NC(C3=CC=C(C4=CC=N4)C(C4C5CCC=CC5CC5C=CCCC54)C3)N=C(C3C=CC=CC3)N2)=C1.
What is the InChIKey of 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine?
The InChIKey is XFUWWEUHWPEZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4/c1-3-11-25(12-4-1)36-40-37(26-13-5-2-6-14-26)42-38(41-36)29-19-20-32(34-21-22-39-34)33(24-29)35-30-17-9-7-15-27(30)23-28-16-8-10-18-31(28)35/h1-5,7-8,11,13,15-16,19-22,25,27-28,30-31,33,35,38H,6,9-10,12,14,17-18,23-24H2,(H,40,41,42).
What are the key properties of 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine?
4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine has a molecular weight of 554.78 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 146646715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).