2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C43H37N3O — CID 163916962

IUPAC2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)C2=CC=CCC2OC2C=CC(c3ccccc3-c3nc(C4=CC5C=CCC6=CC=CC(=C4)C65)nc(-c4ccccc4)n3)=CC21
InChIInChI=1S/C43H37N3O/c1-43(2)35-20-8-9-21-37(35)47-38-23-22-29(26-36(38)43)33-18-6-7-19-34(33)42-45-40(28-12-4-3-5-13-28)44-41(46-42)32-24-30-16-10-14-27-15-11-17-31(25-32)39(27)30/h3-14,16-20,22-26,31,36-39H,15,21H2,1-2H3
InChIKeyQXCBYAMLHZQWRU-UHFFFAOYSA-N
MW611.79 g/mol
LogP9.47
Rot. Bonds4

About 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 163916962) has the molecular formula C43H37N3O and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID163916962
Molecular FormulaC43H37N3O
Molecular Weight611.79 g/mol
Exact Mass611.29
IUPAC Name2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)C2=CC=CCC2OC2C=CC(c3ccccc3-c3nc(C4=CC5C=CCC6=CC=CC(=C4)C65)nc(-c4ccccc4)n3)=CC21
InChIInChI=1S/C43H37N3O/c1-43(2)35-20-8-9-21-37(35)47-38-23-22-29(26-36(38)43)33-18-6-7-19-34(33)42-45-40(28-12-4-3-5-13-28)44-41(46-42)32-24-30-16-10-14-27-15-11-17-31(25-32)39(27)30/h3-14,16-20,22-26,31,36-39H,15,21H2,1-2H3
InChIKeyQXCBYAMLHZQWRU-UHFFFAOYSA-N
XLogP9.47
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 59.47
H-Bond Donors ≤ 50
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 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 163916962) is 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)C2=CC=CCC2OC2C=CC(c3ccccc3-c3nc(C4=CC5C=CCC6=CC=CC(=C4)C65)nc(-c4ccccc4)n3)=CC21.
What is the InChIKey of 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is QXCBYAMLHZQWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3O/c1-43(2)35-20-8-9-21-37(35)47-38-23-22-29(26-36(38)43)33-18-6-7-19-34(33)42-45-40(28-12-4-3-5-13-28)44-41(46-42)32-24-30-16-10-14-27-15-11-17-31(25-32)39(27)30/h3-14,16-20,22-26,31,36-39H,15,21H2,1-2H3.
What are the key properties of 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 611.79 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,9b-dihydro-3aH-phenalen-2-yl)-4-[2-(9,9-dimethyl-4a,5,9a,10a-tetrahydroxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163916962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).