2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine

C47H37N3 — CID 163918650

IUPAC2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2-c2ccc3c(ccc4ccccc43)c2C1(C)C
InChIInChI=1S/C47H37N3/c1-46(2)41-27-23-34(29-40(41)39-26-25-37-36-21-12-11-14-30(36)22-24-38(37)42(39)47(46,3)4)33-19-13-20-35(28-33)45-49-43(31-15-7-5-8-16-31)48-44(50-45)32-17-9-6-10-18-32/h5-29H,1-4H3
InChIKeyKNCISPJBTFMPAP-UHFFFAOYSA-N
MW643.83 g/mol
LogP12.08
Rot. Bonds4

About 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 163918650) has the molecular formula C47H37N3 and a molecular weight of 643.83 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine
PubChem CID163918650
Molecular FormulaC47H37N3
Molecular Weight643.83 g/mol
Exact Mass643.30
IUPAC Name2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2-c2ccc3c(ccc4ccccc43)c2C1(C)C
InChIInChI=1S/C47H37N3/c1-46(2)41-27-23-34(29-40(41)39-26-25-37-36-21-12-11-14-30(36)22-24-38(37)42(39)47(46,3)4)33-19-13-20-35(28-33)45-49-43(31-15-7-5-8-16-31)48-44(50-45)32-17-9-6-10-18-32/h5-29H,1-4H3
InChIKeyKNCISPJBTFMPAP-UHFFFAOYSA-N
XLogP12.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenanthren-2-yl-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-1-yl)-1,3,5-triazine
CID 163822142
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-[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-naphthalen-2-yl-4-phenyl-6-(9,9,10,10-tetramethyl-8-phenylphenanthren-3-yl)-1,3,5-triazine
CID 163742592
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-dibenzofuran-3-yl-4-phenyl-6-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 163803074
2-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150871
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
2-dibenzothiophen-2-yl-4-phenyl-6-[9,9,10,10-tetramethyl-6-(3-phenylphenyl)phenanthren-2-yl]-1,3,5-triazine
CID 163454993
2,4-diphenyl-6-[2-[3-[9,9,10,10-tetramethyl-6-(3-phenylphenyl)phenanthren-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 163623400
2-[3-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-4-[3-[9,9-dimethyl-7-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoren-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167056770

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine (CID 163918650) is 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine is CC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2-c2ccc3c(ccc4ccccc43)c2C1(C)C.
What is the InChIKey of 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is KNCISPJBTFMPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3/c1-46(2)41-27-23-34(29-40(41)39-26-25-37-36-21-12-11-14-30(36)22-24-38(37)42(39)47(46,3)4)33-19-13-20-35(28-33)45-49-43(31-15-7-5-8-16-31)48-44(50-45)32-17-9-6-10-18-32/h5-29H,1-4H3.
What are the key properties of 2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine?
2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 643.83 g/mol, XLogP of 12.08, 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-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 163918650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).