2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine

C51H39N3 — CID 163690344

IUPAC2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2cc3ccc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cccc4c3cc2-c2c(ccc3ccccc23)C1(C)C
InChIInChI=1S/C51H39N3/c1-50(2)44-29-27-32-14-11-12-19-39(32)46(44)43-31-42-37(30-45(43)51(50,3)4)26-28-41-38(20-13-21-40(41)42)33-22-24-36(25-23-33)49-53-47(34-15-7-5-8-16-34)52-48(54-49)35-17-9-6-10-18-35/h5-31H,1-4H3
InChIKeyHGYKDVYYDCNZGF-UHFFFAOYSA-N
MW693.89 g/mol
LogP13.23
Rot. Bonds4

About 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine (PubChem CID 163690344) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine
PubChem CID163690344
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2cc3ccc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cccc4c3cc2-c2c(ccc3ccccc23)C1(C)C
InChIInChI=1S/C51H39N3/c1-50(2)44-29-27-32-14-11-12-19-39(32)46(44)43-31-42-37(30-45(43)51(50,3)4)26-28-41-38(20-13-21-40(41)42)33-22-24-36(25-23-33)49-53-47(34-15-7-5-8-16-34)52-48(54-49)35-17-9-6-10-18-35/h5-31H,1-4H3
InChIKeyHGYKDVYYDCNZGF-UHFFFAOYSA-N
XLogP13.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-[4-(9,9,10,10-tetramethyl-6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15,17,19,21-decaenyl)phenyl]-1,3,5-triazine
CID 163555543
2-phenanthren-2-yl-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine
CID 163702512
2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine
CID 170259799
2,4-diphenyl-6-[2-(9,9,10,10-tetramethylphenanthren-4-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163608470
2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine
CID 167087370
2-phenanthren-2-yl-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-1-yl)-1,3,5-triazine
CID 163822142
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-4,6-diphenyl-1,3,5-triazine
CID 130355546
2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine
CID 163918650
4-[4-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 168777302
2-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150871
2-(7,7-dimethylbenzo[c]fluoren-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-3-yl)-4,6-diphenyl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 159386432
2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(4-phenylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 146632427

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine (CID 163690344) is 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine is CC1(C)c2cc3ccc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cccc4c3cc2-c2c(ccc3ccccc23)C1(C)C.
What is the InChIKey of 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine?
The InChIKey is HGYKDVYYDCNZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-50(2)44-29-27-32-14-11-12-19-39(32)46(44)43-31-42-37(30-45(43)51(50,3)4)26-28-41-38(20-13-21-40(41)42)33-22-24-36(25-23-33)49-53-47(34-15-7-5-8-16-34)52-48(54-49)35-17-9-6-10-18-35/h5-31H,1-4H3.
What are the key properties of 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine?
2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine has a molecular weight of 693.89 g/mol, XLogP of 13.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[4-(12,12,13,13-tetramethyl-20-hexacyclo[12.12.0.02,11.03,8.016,25.019,24]hexacosa-1(14),2(11),3,5,7,9,15,17,19(24),20,22,25-dodecaenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 163690344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).