9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine

C42H26N4O — CID 166801457

IUPAC9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc2cc(C3N=C(c4ccc5ccc6c7ccccc7ccc6c5c4)NC(c4cccc5oc6ccncc6c45)=N3)ccc2c1
InChIInChI=1S/C42H26N4O/c1-2-8-28-22-29(14-12-25(28)6-1)40-44-41(46-42(45-40)34-10-5-11-38-39(34)36-24-43-21-20-37(36)47-38)30-15-13-27-17-18-32-31-9-4-3-7-26(31)16-19-33(32)35(27)23-30/h1-24,40H,(H,44,45,46)
InChIKeyJNRVPKHPUOOVEC-UHFFFAOYSA-N
MW602.70 g/mol
LogP10.09
Rot. Bonds3

About 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine

9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 166801457) has the molecular formula C42H26N4O and a molecular weight of 602.70 g/mol. Its IUPAC name is 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID166801457
Molecular FormulaC42H26N4O
Molecular Weight602.70 g/mol
Exact Mass602.21
IUPAC Name9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc2cc(C3N=C(c4ccc5ccc6c7ccccc7ccc6c5c4)NC(c4cccc5oc6ccncc6c45)=N3)ccc2c1
InChIInChI=1S/C42H26N4O/c1-2-8-28-22-29(14-12-25(28)6-1)40-44-41(46-42(45-40)34-10-5-11-38-39(34)36-24-43-21-20-37(36)47-38)30-15-13-27-17-18-32-31-9-4-3-7-26(31)16-19-33(32)35(27)23-30/h1-24,40H,(H,44,45,46)
InChIKeyJNRVPKHPUOOVEC-UHFFFAOYSA-N
XLogP10.09
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

9-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 172508104
9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine
CID 166801462
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 171054220
5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 166801245
9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine
CID 166801866
4-dibenzofuran-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170249185
4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158958108
4-dibenzofuran-2-yl-2-(6-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170293740
4-naphthalen-2-yl-2-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 174327608
4-phenanthren-2-yl-2-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170289982
2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170290357
4-dibenzofuran-3-yl-2-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 170249363

Frequently Asked Questions

What is the IUPAC name of 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 166801457) is 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc2cc(C3N=C(c4ccc5ccc6c7ccccc7ccc6c5c4)NC(c4cccc5oc6ccncc6c45)=N3)ccc2c1.
What is the InChIKey of 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is JNRVPKHPUOOVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O/c1-2-8-28-22-29(14-12-25(28)6-1)40-44-41(46-42(45-40)34-10-5-11-38-39(34)36-24-43-21-20-37(36)47-38)30-15-13-27-17-18-32-31-9-4-3-7-26(31)16-19-33(32)35(27)23-30/h1-24,40H,(H,44,45,46).
What are the key properties of 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 602.70 g/mol, XLogP of 10.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 166801457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).