2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C70H41N3 — CID 165375503

IUPAC2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccc6c(c5)Cc5ccccc5-6)cc4)cc(-c4cc5ccc6cc(-c7ccccc7)c7ccc8ccc9ccc4c4c9c8c7c6c54)c3)n2)cc1
InChIInChI=1S/C70H41N3/c1-4-12-43(13-5-1)60-39-50-26-27-51-40-61(59-33-29-45-25-24-44-28-32-58(60)66-62(44)63(45)67(59)65(51)64(50)66)54-36-52(42-22-20-41(21-23-42)48-30-31-57-53(34-48)35-49-18-10-11-19-56(49)57)37-55(38-54)70-72-68(46-14-6-2-7-15-46)71-69(73-70)47-16-8-3-9-17-47/h1-34,36-40H,35H2
InChIKeyLMXXQMDBZGNCRK-UHFFFAOYSA-N
MW924.12 g/mol
LogP18.34
Rot. Bonds7

About 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 165375503) has the molecular formula C70H41N3 and a molecular weight of 924.12 g/mol. Its IUPAC name is 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID165375503
Molecular FormulaC70H41N3
Molecular Weight924.12 g/mol
Exact Mass923.33
IUPAC Name2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccc6c(c5)Cc5ccccc5-6)cc4)cc(-c4cc5ccc6cc(-c7ccccc7)c7ccc8ccc9ccc4c4c9c8c7c6c54)c3)n2)cc1
InChIInChI=1S/C70H41N3/c1-4-12-43(13-5-1)60-39-50-26-27-51-40-61(59-33-29-45-25-24-44-28-32-58(60)66-62(44)63(45)67(59)65(51)64(50)66)54-36-52(42-22-20-41(21-23-42)48-30-31-57-53(34-48)35-49-18-10-11-19-56(49)57)37-55(38-54)70-72-68(46-14-6-2-7-15-46)71-69(73-70)47-16-8-3-9-17-47/h1-34,36-40H,35H2
InChIKeyLMXXQMDBZGNCRK-UHFFFAOYSA-N
XLogP18.34
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.12
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(9H-fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158076538
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 123937708
2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155198239
2,4-diphenyl-6-[3-(6-phenylnaphthalen-2-yl)-5-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 170691060
2-[3-(3,6-diphenyl-9H-fluoren-1-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine;methane
CID 159816349
2-[3-(15,15-dimethyl-5-pentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaenyl)phenyl]-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 166995663
6-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 177277019
2-[8-[4-(9H-fluoren-3-yl)phenyl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 171597292
2,4-bis(4-phenylphenyl)-6-[3-(2-phenylphenyl)-5-pyridin-4-ylphenyl]-1,3,5-triazine
CID 155595102
2,4-diphenyl-6-[3-[3-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-1,3,5-triazine
CID 118685413
2-[2-(9H-fluoren-2-yl)-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine
CID 161248550
2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[3-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 159286796

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 165375503) is 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccc6c(c5)Cc5ccccc5-6)cc4)cc(-c4cc5ccc6cc(-c7ccccc7)c7ccc8ccc9ccc4c4c9c8c7c6c54)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is LMXXQMDBZGNCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41N3/c1-4-12-43(13-5-1)60-39-50-26-27-51-40-61(59-33-29-45-25-24-44-28-32-58(60)66-62(44)63(45)67(59)65(51)64(50)66)54-36-52(42-22-20-41(21-23-42)48-30-31-57-53(34-48)35-49-18-10-11-19-56(49)57)37-55(38-54)70-72-68(46-14-6-2-7-15-46)71-69(73-70)47-16-8-3-9-17-47/h1-34,36-40H,35H2.
What are the key properties of 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 924.12 g/mol, XLogP of 18.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(9H-fluoren-2-yl)phenyl]-5-(6-phenylcoronen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 165375503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).