2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C52H33N3O — CID 166096170

IUPAC2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cccc2oc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6ccccc56)ccc3c4c21
InChIInChI=1S/C52H33N3O/c1-52(2)43-22-12-11-20-35(43)42-28-40-37-25-26-38(48-47(37)46-36(41(40)29-44(42)52)21-13-23-45(46)56-48)34-24-27-39(33-19-10-9-18-32(33)34)51-54-49(30-14-5-3-6-15-30)53-50(55-51)31-16-7-4-8-17-31/h3-29H,1-2H3
InChIKeyKFJNPYKXKWECAO-UHFFFAOYSA-N
MW715.86 g/mol
LogP13.64
Rot. Bonds4

About 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166096170) has the molecular formula C52H33N3O and a molecular weight of 715.86 g/mol. Its IUPAC name is 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166096170
Molecular FormulaC52H33N3O
Molecular Weight715.86 g/mol
Exact Mass715.26
IUPAC Name2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cccc2oc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6ccccc56)ccc3c4c21
InChIInChI=1S/C52H33N3O/c1-52(2)43-22-12-11-20-35(43)42-28-40-37-25-26-38(48-47(37)46-36(41(40)29-44(42)52)21-13-23-45(46)56-48)34-24-27-39(33-19-10-9-18-32(33)34)51-54-49(30-14-5-3-6-15-30)53-50(55-51)31-16-7-4-8-17-31/h3-29H,1-2H3
InChIKeyKFJNPYKXKWECAO-UHFFFAOYSA-N
XLogP13.64
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-[1-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491033
2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 130233245
2-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166953318
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
N-(9,9-dimethylfluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 147853514
2-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134217925
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-dibenzofuran-4-yl-4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-3-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine
CID 130232493
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-4-yl)-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 130232494
2-dibenzofuran-4-yl-4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 167349260

Frequently Asked Questions

What is the IUPAC name of 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 166096170) is 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)c1cccc2oc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6ccccc56)ccc3c4c21.
What is the InChIKey of 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KFJNPYKXKWECAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O/c1-52(2)43-22-12-11-20-35(43)42-28-40-37-25-26-38(48-47(37)46-36(41(40)29-44(42)52)21-13-23-45(46)56-48)34-24-27-39(33-19-10-9-18-32(33)34)51-54-49(30-14-5-3-6-15-30)53-50(55-51)31-16-7-4-8-17-31/h3-29H,1-2H3.
What are the key properties of 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 715.86 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(15,15-dimethyl-26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaen-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166096170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).