2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline

C44H46N4 — CID 146647242

IUPAC2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline
SMILESC1=CC(C2N=C(c3ccccc3)NC(C3CC=C(C4=CC=C5CCC=CC5N4)C(C4CC=C5c6ccccc6CCC5C4)C3)=N2)=CCC1
InChIInChI=1S/C44H46N4/c1-3-13-31(14-4-1)42-46-43(32-15-5-2-6-16-32)48-44(47-42)35-22-25-38(41-26-23-30-12-8-10-18-40(30)45-41)39(28-35)34-21-24-37-33(27-34)20-19-29-11-7-9-17-36(29)37/h1,3-5,7,9-11,13-18,23-26,33-35,39-40,43,45H,2,6,8,12,19-22,27-28H2,(H,46,47,48)
InChIKeyXLGMBFFWDJYDAU-UHFFFAOYSA-N
MW630.88 g/mol
LogP9.18
Rot. Bonds5

About 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline

2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline (PubChem CID 146647242) has the molecular formula C44H46N4 and a molecular weight of 630.88 g/mol. Its IUPAC name is 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline.

Molecular Properties

Compound Name2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline
PubChem CID146647242
Molecular FormulaC44H46N4
Molecular Weight630.88 g/mol
Exact Mass630.37
IUPAC Name2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline
SMILESC1=CC(C2N=C(c3ccccc3)NC(C3CC=C(C4=CC=C5CCC=CC5N4)C(C4CC=C5c6ccccc6CCC5C4)C3)=N2)=CCC1
InChIInChI=1S/C44H46N4/c1-3-13-31(14-4-1)42-46-43(32-15-5-2-6-16-32)48-44(47-42)35-22-25-38(41-26-23-30-12-8-10-18-40(30)45-41)39(28-35)34-21-24-37-33(27-34)20-19-29-11-7-9-17-36(29)37/h1,3-5,7,9-11,13-18,23-26,33-35,39-40,43,45H,2,6,8,12,19-22,27-28H2,(H,46,47,48)
InChIKeyXLGMBFFWDJYDAU-UHFFFAOYSA-N
XLogP9.18
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline?
The IUPAC name of 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline (CID 146647242) is 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline.
What is the SMILES notation for 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline?
The canonical SMILES for 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline is C1=CC(C2N=C(c3ccccc3)NC(C3CC=C(C4=CC=C5CCC=CC5N4)C(C4CC=C5c6ccccc6CCC5C4)C3)=N2)=CCC1.
What is the InChIKey of 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline?
The InChIKey is XLGMBFFWDJYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4/c1-3-13-31(14-4-1)42-46-43(32-15-5-2-6-16-32)48-44(47-42)35-22-25-38(41-26-23-30-12-8-10-18-40(30)45-41)39(28-35)34-21-24-37-33(27-34)20-19-29-11-7-9-17-36(29)37/h1,3-5,7,9-11,13-18,23-26,33-35,39-40,43,45H,2,6,8,12,19-22,27-28H2,(H,46,47,48).
What are the key properties of 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline?
2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline has a molecular weight of 630.88 g/mol, XLogP of 9.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline is sourced from PubChem (CID 146647242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).