2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine

C52H33N3O — CID 176587131

IUPAC2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8c9ccccc9c9ccccc9c8c7c6)n5)c4c3cc21
InChIInChI=1S/C52H33N3O/c1-52(2)43-21-11-10-18-36(43)41-29-46-42(28-44(41)52)48-39(20-12-22-45(48)56-46)51-54-49(31-13-4-3-5-14-31)53-50(55-51)32-24-23-30-25-26-38-35-17-7-6-15-33(35)34-16-8-9-19-37(34)47(38)40(30)27-32/h3-29H,1-2H3
InChIKeyDPZXPZDZQNEESX-UHFFFAOYSA-N
MW715.86 g/mol
LogP13.69
Rot. Bonds3

About 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine

2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine (PubChem CID 176587131) has the molecular formula C52H33N3O and a molecular weight of 715.86 g/mol. Its IUPAC name is 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine
PubChem CID176587131
Molecular FormulaC52H33N3O
Molecular Weight715.86 g/mol
Exact Mass715.26
IUPAC Name2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8c9ccccc9c9ccccc9c8c7c6)n5)c4c3cc21
InChIInChI=1S/C52H33N3O/c1-52(2)43-21-11-10-18-36(43)41-29-46-42(28-44(41)52)48-39(20-12-22-45(48)56-46)51-54-49(31-13-4-3-5-14-31)53-50(55-51)32-24-23-30-25-26-38-35-17-7-6-15-33(35)34-16-8-9-19-37(34)47(38)40(30)27-32/h3-29H,1-2H3
InChIKeyDPZXPZDZQNEESX-UHFFFAOYSA-N
XLogP13.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134217923
2-dibenzofuran-1-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134218099
2-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134217925
2-dibenzofuran-2-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 153368936
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140907356
2-[8-(9,9-dimethylfluoren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153369020
2-dibenzofuran-1-yl-4-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167675014
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine
CID 167087730
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-[8-[3-(9,9-dimethylfluoren-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002484
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-[8-[3-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 153369481
2-(9,9-dimethylfluoren-3-yl)-4-[2-(8-phenanthren-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198469
2-dibenzofuran-1-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166002258

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine (CID 176587131) is 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8c9ccccc9c9ccccc9c8c7c6)n5)c4c3cc21.
What is the InChIKey of 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is DPZXPZDZQNEESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O/c1-52(2)43-21-11-10-18-36(43)41-29-46-42(28-44(41)52)48-39(20-12-22-45(48)56-46)51-54-49(31-13-4-3-5-14-31)53-50(55-51)32-24-23-30-25-26-38-35-17-7-6-15-33(35)34-16-8-9-19-37(34)47(38)40(30)27-32/h3-29H,1-2H3.
What are the key properties of 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine?
2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 715.86 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176587131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).