5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole

C36H26N4 — CID 118631088

IUPAC5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4nn(-c5cccc(-c6cccnc6)c5)nc4c4ccccc34)cc21
InChIInChI=1S/C36H26N4/c1-36(2)32-15-6-5-13-28(32)29-17-16-24(20-33(29)36)31-21-34-35(30-14-4-3-12-27(30)31)39-40(38-34)26-11-7-9-23(19-26)25-10-8-18-37-22-25/h3-22H,1-2H3
InChIKeyWBQCEBDVRGUPNC-UHFFFAOYSA-N
MW514.63 g/mol
LogP8.61
Rot. Bonds3

About 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole

5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole (PubChem CID 118631088) has the molecular formula C36H26N4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole.

Molecular Properties

Compound Name5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole
PubChem CID118631088
Molecular FormulaC36H26N4
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC Name5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4nn(-c5cccc(-c6cccnc6)c5)nc4c4ccccc34)cc21
InChIInChI=1S/C36H26N4/c1-36(2)32-15-6-5-13-28(32)29-17-16-24(20-33(29)36)31-21-34-35(30-14-4-3-12-27(30)31)39-40(38-34)26-11-7-9-23(19-26)25-10-8-18-37-22-25/h3-22H,1-2H3
InChIKeyWBQCEBDVRGUPNC-UHFFFAOYSA-N
XLogP8.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
CID 70836427
3-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 155105175
3-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]pyridine
CID 171760889
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 141416223
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632536
5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 118629755
3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]pyridine
CID 59195576
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
5-[3-[6-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole
CID 58099058
10-[14-[3-(9,9-dimethylfluoren-2-yl)phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-naphthalen-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-[14-[3-(9,9-dimethylfluoren-2-yl)phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-[14-[3-(9,9-dimethylfluoren-2-yl)phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-(3-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-[14-[3-(9,9-dimethylfluoren-2-yl)phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-(3-pyridin-3-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 159019411
2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
CID 58050368
4-(4-bromonaphthalen-1-yl)-2-(9,9-dimethylfluoren-2-yl)-7-pyridin-3-ylquinazoline
CID 142505086

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole (CID 118631088) is 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole.
What is the SMILES notation for 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The canonical SMILES for 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole is CC1(C)c2ccccc2-c2ccc(-c3cc4nn(-c5cccc(-c6cccnc6)c5)nc4c4ccccc34)cc21.
What is the InChIKey of 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The InChIKey is WBQCEBDVRGUPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4/c1-36(2)32-15-6-5-13-28(32)29-17-16-24(20-33(29)36)31-21-34-35(30-14-4-3-12-27(30)31)39-40(38-34)26-11-7-9-23(19-26)25-10-8-18-37-22-25/h3-22H,1-2H3.
What are the key properties of 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole?
5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole has a molecular weight of 514.63 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole is sourced from PubChem (CID 118631088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).