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

C49H29N3O — CID 166845392

IUPAC2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccc(-c5cc6ccc7ccccc7c6c6oc7c8ccccc8ccc7c56)cc34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-3-14-33(15-4-1)47-50-48(34-16-5-2-6-17-34)52-49(51-47)39-21-11-18-32-22-24-35(28-41(32)39)42-29-36-25-23-30-12-7-9-19-37(30)43(36)46-44(42)40-27-26-31-13-8-10-20-38(31)45(40)53-46/h1-29H
InChIKeyYJIJNSLOVBUCDQ-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.05
Rot. Bonds4

About 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

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 (PubChem CID 166845392) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166845392
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccc(-c5cc6ccc7ccccc7c6c6oc7c8ccccc8ccc7c56)cc34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-3-14-33(15-4-1)47-50-48(34-16-5-2-6-17-34)52-49(51-47)39-21-11-18-32-22-24-35(28-41(32)39)42-29-36-25-23-30-12-7-9-19-37(30)43(36)46-44(42)40-27-26-31-13-8-10-20-38(31)45(40)53-46/h1-29H
InChIKeyYJIJNSLOVBUCDQ-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-[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 with MolForge

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Related Compounds

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
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
2,4-bis(4-methylphenyl)-6-[7-(3-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3,5-triazine
CID 169280939
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(10-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 171754578
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-(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-(8-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 170926832
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
2-[4-(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)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139447245
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-10-yl]-1,3,5-triazine
CID 171757132
2-dibenzothiophen-3-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine
CID 163956699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccc(-c5cc6ccc7ccccc7c6c6oc7c8ccccc8ccc7c56)cc34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is YJIJNSLOVBUCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-3-14-33(15-4-1)47-50-48(34-16-5-2-6-17-34)52-49(51-47)39-21-11-18-32-22-24-35(28-41(32)39)42-29-36-25-23-30-12-7-9-19-37(30)43(36)46-44(42)40-27-26-31-13-8-10-20-38(31)45(40)53-46/h1-29H.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 166845392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).