6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline

C54H32N4O — CID 155019029

IUPAC6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4oc4ccccc45)cc3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C54H32N4O/c1-2-14-34(15-3-1)52-56-53(35-28-26-33(27-29-35)50-51-49(44-22-10-12-24-47(44)55-50)45-23-11-13-25-48(45)59-51)58-54(57-52)43-31-30-42(39-19-7-8-20-40(39)43)46-32-36-16-4-5-17-37(36)38-18-6-9-21-41(38)46/h1-32H
InChIKeyXOQRSNLMBCLFDH-UHFFFAOYSA-N
MW752.88 g/mol
LogP14.11
Rot. Bonds5

About 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline

6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline (PubChem CID 155019029) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

Compound Name6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
PubChem CID155019029
Molecular FormulaC54H32N4O
Molecular Weight752.88 g/mol
Exact Mass752.26
IUPAC Name6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4oc4ccccc45)cc3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C54H32N4O/c1-2-14-34(15-3-1)52-56-53(35-28-26-33(27-29-35)50-51-49(44-22-10-12-24-47(44)55-50)45-23-11-13-25-48(45)59-51)58-54(57-52)43-31-30-42(39-19-7-8-20-40(39)43)46-32-36-16-4-5-17-37(36)38-18-6-9-21-41(38)46/h1-32H
InChIKeyXOQRSNLMBCLFDH-UHFFFAOYSA-N
XLogP14.11
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-c]quinoline
CID 155018612
6-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
CID 163548746
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129085978
2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 163627854
1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 159384571
2-(4-naphtho[2,1-b][1]benzofuran-6-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 158469759
10-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 163472733
14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123282
6-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 163447676
2-dibenzofuran-4-yl-4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 155763929
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 157332504
2-phenyl-4-[4-(2-phenylnaphtho[1,2-b][1]benzofuran-6-yl)naphthalen-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 176853688

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline?
The IUPAC name of 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline (CID 155019029) is 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline.
What is the SMILES notation for 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline?
The canonical SMILES for 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4oc4ccccc45)cc3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)c4ccccc34)n2)cc1.
What is the InChIKey of 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline?
The InChIKey is XOQRSNLMBCLFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c1-2-14-34(15-3-1)52-56-53(35-28-26-33(27-29-35)50-51-49(44-22-10-12-24-47(44)55-50)45-23-11-13-25-48(45)59-51)58-54(57-52)43-31-30-42(39-19-7-8-20-40(39)43)46-32-36-16-4-5-17-37(36)38-18-6-9-21-41(38)46/h1-32H.
What are the key properties of 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline?
6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline has a molecular weight of 752.88 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 155019029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).