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

C45H27N3O — CID 166845319

IUPAC2-(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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6ccccc6c5c5oc6cc7ccccc7cc6c45)n3)cc2)cc1
InChIInChI=1S/C45H27N3O/c1-3-11-28(12-4-1)29-19-22-32(23-20-29)44-46-43(31-14-5-2-6-15-31)47-45(48-44)38-26-35-24-21-30-13-9-10-18-36(30)40(35)42-41(38)37-25-33-16-7-8-17-34(33)27-39(37)49-42/h1-27H
InChIKeyKQXQGLFZMRWATP-UHFFFAOYSA-N
MW625.73 g/mol
LogP11.90
Rot. Bonds4

About 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

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 (PubChem CID 166845319) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID166845319
Molecular FormulaC45H27N3O
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name2-(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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6ccccc6c5c5oc6cc7ccccc7cc6c45)n3)cc2)cc1
InChIInChI=1S/C45H27N3O/c1-3-11-28(12-4-1)29-19-22-32(23-20-29)44-46-43(31-14-5-2-6-15-31)47-45(48-44)38-26-35-24-21-30-13-9-10-18-36(30)40(35)42-41(38)37-25-33-16-7-8-17-34(33)27-39(37)49-42/h1-27H
InChIKeyKQXQGLFZMRWATP-UHFFFAOYSA-N
XLogP11.90
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-dibenzofuran-4-yl-4-(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)-6-phenyl-1,3,5-triazine
CID 163898297
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-phenyl-4-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165043590
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167424095
2-naphthalen-2-yl-4-phenyl-6-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
CID 174245007
2,4-bis(4-phenylphenyl)-6-[4-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 163672601
2-(4-naphthalen-2-ylphenyl)-4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-21-yl)-6-phenyl-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-yl)-6-phenyl-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-(12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-3-yl)-6-phenyl-1,3,5-triazine
CID 163645504
2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine
CID 163943154
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-[4-[1-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169294627
2,4-dinaphthalen-2-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 165026780
2-naphthalen-2-yl-4-phenyl-6-[4-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)phenyl]-1,3,5-triazine
CID 166867460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6ccccc6c5c5oc6cc7ccccc7cc6c45)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is KQXQGLFZMRWATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-3-11-28(12-4-1)29-19-22-32(23-20-29)44-46-43(31-14-5-2-6-15-31)47-45(48-44)38-26-35-24-21-30-13-9-10-18-36(30)40(35)42-41(38)37-25-33-16-7-8-17-34(33)27-39(37)49-42/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 625.73 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166845319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).