2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C60H39N3 — CID 121480531

IUPAC2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4ccccc4c3cc21
InChIInChI=1S/C60H39N3/c1-60(2)55-34-51-44-25-12-10-23-42(44)41-22-9-11-24-43(41)49(51)32-53(55)54-33-50-47-29-28-39(31-48(47)45-26-13-14-27-46(45)52(50)35-56(54)60)38-20-15-21-40(30-38)59-62-57(36-16-5-3-6-17-36)61-58(63-59)37-18-7-4-8-19-37/h3-35H,1-2H3
InChIKeyQUUFIABQXRZQFY-UHFFFAOYSA-N
MW801.99 g/mol
LogP15.77
Rot. Bonds4

About 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 121480531) has the molecular formula C60H39N3 and a molecular weight of 801.99 g/mol. Its IUPAC name is 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID121480531
Molecular FormulaC60H39N3
Molecular Weight801.99 g/mol
Exact Mass801.31
IUPAC Name2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4ccccc4c3cc21
InChIInChI=1S/C60H39N3/c1-60(2)55-34-51-44-25-12-10-23-42(44)41-22-9-11-24-43(41)49(51)32-53(55)54-33-50-47-29-28-39(31-48(47)45-26-13-14-27-46(45)52(50)35-56(54)60)38-20-15-21-40(30-38)59-62-57(36-16-5-3-6-17-36)61-58(63-59)37-18-7-4-8-19-37/h3-35H,1-2H3
InChIKeyQUUFIABQXRZQFY-UHFFFAOYSA-N
XLogP15.77
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(14,14-dimethyl-21-heptacyclo[15.12.0.03,15.04,13.06,11.018,23.024,29]nonacosa-1,3(15),4,6,8,10,12,16,18(23),19,21,24,26,28-tetradecaenyl)-4,6-diphenylpyrimidine
CID 121444143
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393298
2-dibenzofuran-2-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602383
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130233115
2-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154613745
2-[3-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602744
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
9-[3-carbazol-9-yl-5-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 121444153
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501

Frequently Asked Questions

What is the IUPAC name of 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 121480531) is 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4ccccc4c3cc21.
What is the InChIKey of 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is QUUFIABQXRZQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3/c1-60(2)55-34-51-44-25-12-10-23-42(44)41-22-9-11-24-43(41)49(51)32-53(55)54-33-50-47-29-28-39(31-48(47)45-26-13-14-27-46(45)52(50)35-56(54)60)38-20-15-21-40(30-38)59-62-57(36-16-5-3-6-17-36)61-58(63-59)37-18-7-4-8-19-37/h3-35H,1-2H3.
What are the key properties of 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 801.99 g/mol, XLogP of 15.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 121480531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).