2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine

C45H33N3O — CID 163865738

IUPAC2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine
SMILESCCC1(CC)c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C5)n3)ccc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C45H33N3O/c1-3-45(4-2)35-23-24-38-41(33-18-10-11-20-37(33)49-38)40(35)32-22-21-30(26-36(32)45)43-46-42(27-13-6-5-7-14-27)47-44(48-43)34-19-12-16-29-25-28-15-8-9-17-31(28)39(29)34/h5-24,26H,3-4,25H2,1-2H3
InChIKeyPGLHZVNOTHMBEM-UHFFFAOYSA-N
MW631.78 g/mol
LogP11.43
Rot. Bonds5

About 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine

2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine (PubChem CID 163865738) has the molecular formula C45H33N3O and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine
PubChem CID163865738
Molecular FormulaC45H33N3O
Molecular Weight631.78 g/mol
Exact Mass631.26
IUPAC Name2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine
SMILESCCC1(CC)c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C5)n3)ccc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C45H33N3O/c1-3-45(4-2)35-23-24-38-41(33-18-10-11-20-37(33)49-38)40(35)32-22-21-30(26-36(32)45)43-46-42(27-13-6-5-7-14-27)47-44(48-43)34-19-12-16-29-25-28-15-8-9-17-31(28)39(29)34/h5-24,26H,3-4,25H2,1-2H3
InChIKeyPGLHZVNOTHMBEM-UHFFFAOYSA-N
XLogP11.43
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-(12,12-dimethyl-7H-indeno[1,2-a]fluoren-9-yl)-6-phenyl-1,3,5-triazine
CID 134218172
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134573663
2-dibenzofuran-2-yl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine;2-dibenzofuran-4-yl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-(9H-fluoren-4-yl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 159681489
2-dibenzofuran-2-yl-4-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-6-phenyl-1,3,5-triazine
CID 134237841
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]-1,3,5-triazine
CID 153284122
2-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 158811091
2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130233207
2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine
CID 163546422
2-dibenzofuran-2-yl-4-dibenzofuran-4-yl-6-(9H-fluoren-2-yl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 167611355
2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-17-yl)-1,3,5-triazine;2,4-diphenyl-6-(14,14,15,15-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine
CID 163457112
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573670
2,4-diphenyl-6-(1-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 142491356

Frequently Asked Questions

What is the IUPAC name of 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine (CID 163865738) is 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine is CCC1(CC)c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C5)n3)ccc2-c2c1ccc1oc3ccccc3c21.
What is the InChIKey of 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is PGLHZVNOTHMBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O/c1-3-45(4-2)35-23-24-38-41(33-18-10-11-20-37(33)49-38)40(35)32-22-21-30(26-36(32)45)43-46-42(27-13-6-5-7-14-27)47-44(48-43)34-19-12-16-29-25-28-15-8-9-17-31(28)39(29)34/h5-24,26H,3-4,25H2,1-2H3.
What are the key properties of 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine?
2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 631.78 g/mol, XLogP of 11.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14,14-diethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163865738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).