2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine

C54H42N6 — CID 144777221

IUPAC2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine
SMILESCC(C1=NC(c2ccc(C3N=C(c4cc5ccccc5c5c4CCC=C5)NC(c4cc5ccccc5c5ccccc45)=N3)cc2)=NC2=CC=CCC21)=C(N)c1ccccc1
InChIInChI=1S/C54H42N6/c1-33(49(55)34-15-3-2-4-16-34)50-45-25-13-14-26-48(45)56-51(57-50)35-27-29-36(30-28-35)52-58-53(46-31-37-17-5-7-19-39(37)41-21-9-11-23-43(41)46)60-54(59-52)47-32-38-18-6-8-20-40(38)42-22-10-12-24-44(42)47/h2-11,13-23,26-32,45,52H,12,24-25,55H2,1H3,(H,58,59,60)
InChIKeyHZAWLDNAUMWQBM-UHFFFAOYSA-N
MW774.97 g/mol
LogP11.65
Rot. Bonds6

About 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine

2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine (PubChem CID 144777221) has the molecular formula C54H42N6 and a molecular weight of 774.97 g/mol. Its IUPAC name is 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine.

Molecular Properties

Compound Name2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine
PubChem CID144777221
Molecular FormulaC54H42N6
Molecular Weight774.97 g/mol
Exact Mass774.35
IUPAC Name2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine
SMILESCC(C1=NC(c2ccc(C3N=C(c4cc5ccccc5c5c4CCC=C5)NC(c4cc5ccccc5c5ccccc45)=N3)cc2)=NC2=CC=CCC21)=C(N)c1ccccc1
InChIInChI=1S/C54H42N6/c1-33(49(55)34-15-3-2-4-16-34)50-45-25-13-14-26-48(45)56-51(57-50)35-27-29-36(30-28-35)52-58-53(46-31-37-17-5-7-19-39(37)41-21-9-11-23-43(41)46)60-54(59-52)47-32-38-18-6-8-20-40(38)42-22-10-12-24-44(42)47/h2-11,13-23,26-32,45,52H,12,24-25,55H2,1H3,(H,58,59,60)
InChIKeyHZAWLDNAUMWQBM-UHFFFAOYSA-N
XLogP11.65
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine with MolForge

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Related Compounds

2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine
CID 155002369
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-dibenzofuran-1-yl-5-methyl-5,6-dihydronaphthalen-1-yl)-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 167008027
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
9-[3-[(1Z)-1-[3-[(2E,4E)-5-cyclohexa-1,3-dien-1-yl-3-phenylhexa-2,4-dienyl]phenyl]-3-(5,6-dihydrophenanthren-9-yl)buta-1,3-dienyl]-4-methylphenyl]phenanthrene;ethane
CID 144746019
6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine
CID 170381923
N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine
CID 89086165
2-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 146359376
19-(7,8-dihydrophenanthren-9-yl)-17-[4-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-21-oxa-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene
CID 153125346
2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
CID 166801326
2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931849
2-(7,8-dihydrophenanthren-9-yl)-4-[3-[(5R)-5-methyl-1,2,5,6-tetrahydronaphthalen-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 174075559

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine?
The IUPAC name of 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine (CID 144777221) is 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine.
What is the SMILES notation for 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine?
The canonical SMILES for 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine is CC(C1=NC(c2ccc(C3N=C(c4cc5ccccc5c5c4CCC=C5)NC(c4cc5ccccc5c5ccccc45)=N3)cc2)=NC2=CC=CCC21)=C(N)c1ccccc1.
What is the InChIKey of 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine?
The InChIKey is HZAWLDNAUMWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N6/c1-33(49(55)34-15-3-2-4-16-34)50-45-25-13-14-26-48(45)56-51(57-50)35-27-29-36(30-28-35)52-58-53(46-31-37-17-5-7-19-39(37)41-21-9-11-23-43(41)46)60-54(59-52)47-32-38-18-6-8-20-40(38)42-22-10-12-24-44(42)47/h2-11,13-23,26-32,45,52H,12,24-25,55H2,1H3,(H,58,59,60).
What are the key properties of 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine?
2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine has a molecular weight of 774.97 g/mol, XLogP of 11.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine is sourced from PubChem (CID 144777221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).