2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C49H29N3O — CID 166845388

IUPAC2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c(-c5cc6ccc7ccccc7c6c6oc7c8ccccc8ccc7c56)cccc34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-3-15-32(16-4-1)47-50-48(33-17-5-2-6-18-33)52-49(51-47)40-24-12-21-37-38(40)22-11-23-39(37)42-29-34-26-25-30-13-7-9-19-35(30)43(34)46-44(42)41-28-27-31-14-8-10-20-36(31)45(41)53-46/h1-29H
InChIKeyWTFHRHFMODBJIW-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.05
Rot. Bonds4

About 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166845388) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166845388
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c(-c5cc6ccc7ccccc7c6c6oc7c8ccccc8ccc7c56)cccc34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-3-15-32(16-4-1)47-50-48(33-17-5-2-6-18-33)52-49(51-47)40-24-12-21-37-38(40)22-11-23-39(37)42-29-34-26-25-30-13-7-9-19-35(30)43(34)46-44(42)41-28-27-31-14-8-10-20-36(31)45(41)53-46/h1-29H
InChIKeyWTFHRHFMODBJIW-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'}

Analyze 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[7-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166845392
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(10-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 171754578
2-[4-[7-(3-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167424183
2-naphtho[1,2-b][1]benzofuran-7-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155155981
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171435962
2,4-bis(4-methylphenyl)-6-[7-(3-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3,5-triazine
CID 169280939
2-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 166845546
2-(6-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166740940
2-dibenzofuran-4-yl-4-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166845207
2-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166845319
3,9-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 170940079
2-naphthalen-2-yl-4-phenyl-6-[4-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)naphthalen-1-yl]-1,3,5-triazine
CID 174326022

Frequently Asked Questions

What is the IUPAC name of 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 166845388) is 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c(-c5cc6ccc7ccccc7c6c6oc7c8ccccc8ccc7c56)cccc34)n2)cc1.
What is the InChIKey of 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is WTFHRHFMODBJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-3-15-32(16-4-1)47-50-48(33-17-5-2-6-18-33)52-49(51-47)40-24-12-21-37-38(40)22-11-23-39(37)42-29-34-26-25-30-13-7-9-19-35(30)43(34)46-44(42)41-28-27-31-14-8-10-20-36(31)45(41)53-46/h1-29H.
What are the key properties of 2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-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-[5-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166845388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).