2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine

C49H29N3O — CID 174316100

IUPAC2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4oc5cc6ccc(-c7cc8ccccc8c8ccccc78)cc6cc5c34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-12-31(13-3-1)47-50-48(36-24-21-30-11-4-5-14-32(30)25-36)52-49(51-47)41-19-10-20-44-46(41)43-28-37-26-35(23-22-33(37)29-45(43)53-44)42-27-34-15-6-7-16-38(34)39-17-8-9-18-40(39)42/h1-29H
InChIKeyILANNIIZFDOIPT-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.05
Rot. Bonds4

About 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 174316100) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID174316100
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4oc5cc6ccc(-c7cc8ccccc8c8ccccc78)cc6cc5c34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-12-31(13-3-1)47-50-48(36-24-21-30-11-4-5-14-32(30)25-36)52-49(51-47)41-19-10-20-44-46(41)43-28-37-26-35(23-22-33(37)29-45(43)53-44)42-27-34-15-6-7-16-38(34)39-17-8-9-18-40(39)42/h1-29H
InChIKeyILANNIIZFDOIPT-UHFFFAOYSA-N
XLogP13.05
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-yl-4-(8-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 174316506
2-naphthalen-2-yl-4-(8-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 174316507
2-naphthalen-2-yl-4-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-6-phenanthren-3-yl-1,3,5-triazine;2-naphthalen-2-yl-4-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 163426626
2-naphthalen-2-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 166848571
2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 174316229
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742551
2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 174198668
2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163688076
2-(9-naphtho[2,3-b][1]benzofuran-3-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 174316497
2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174316224
2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 167403122
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
CID 166848576

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 174316100) is 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4oc5cc6ccc(-c7cc8ccccc8c8ccccc78)cc6cc5c34)n2)cc1.
What is the InChIKey of 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is ILANNIIZFDOIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-2-12-31(13-3-1)47-50-48(36-24-21-30-11-4-5-14-32(30)25-36)52-49(51-47)41-19-10-20-44-46(41)43-28-37-26-35(23-22-33(37)29-45(43)53-44)42-27-34-15-6-7-16-38(34)39-17-8-9-18-40(39)42/h1-29H.
What are the key properties of 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine?
2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 174316100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).