[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene

C65H54N2 — CID 145452603

IUPAC[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene
SMILESCc1ccccc1.Cc1ccccc1.NCc1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c23)c1.[H]N=C
InChIInChI=1S/C50H35N.2C7H8.CH3N/c51-32-33-13-11-14-34(29-33)35-25-28-45-46(30-35)41-20-8-7-19-40(41)44-23-12-22-39(49(44)45)36-26-27-43-42-21-9-10-24-47(42)50(48(43)31-36,37-15-3-1-4-16-37)38-17-5-2-6-18-38;2*1-7-5-3-2-4-6-7;1-2/h1-31H,32,51H2;2*2-6H,1H3;2H,1H2
InChIKeyQSMWHKDGBYSOEA-UHFFFAOYSA-N
MW863.16 g/mol
LogP16.56
Rot. Bonds5

About [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene

[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene (PubChem CID 145452603) has the molecular formula C65H54N2 and a molecular weight of 863.16 g/mol. Its IUPAC name is [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene.

Molecular Properties

Compound Name[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene
PubChem CID145452603
Molecular FormulaC65H54N2
Molecular Weight863.16 g/mol
Exact Mass862.43
IUPAC Name[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene
SMILESCc1ccccc1.Cc1ccccc1.NCc1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c23)c1.[H]N=C
InChIInChI=1S/C50H35N.2C7H8.CH3N/c51-32-33-13-11-14-34(29-33)35-25-28-45-46(30-35)41-20-8-7-19-40(41)44-23-12-22-39(49(44)45)36-26-27-43-42-21-9-10-24-47(42)50(48(43)31-36,37-15-3-1-4-16-37)38-17-5-2-6-18-38;2*1-7-5-3-2-4-6-7;1-2/h1-31H,32,51H2;2*2-6H,1H3;2H,1H2
InChIKeyQSMWHKDGBYSOEA-UHFFFAOYSA-N
XLogP16.56
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.16
LogP ≤ 516.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138600177
2-[10-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138600364
2-[3-(9-phenylfluoren-9-yl)phenyl]triphenylene
CID 123153262
benzenecarboximidamide;8-[7'-(3-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene;phenylmethanamine
CID 164569188
2-(9,9-diphenyl-7-triphenylen-2-ylfluoren-2-yl)triphenylene
CID 58795230
2-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-4,6-diphenylpyridine;2-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]-4,6-diphenylpyridine;2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyridine
CID 157474525
2-[9,9-bis(4-methylphenyl)-7-triphenylen-2-ylfluoren-2-yl]triphenylene
CID 58795241
[3-(3,11,11-triphenylindeno[1,2-b]carbazol-5-yl)phenyl]methanamine
CID 121356030
2-[3-(3-naphthalen-1-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591181
4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]-2,6-diphenylpyridine;4-[5-(9,9-diphenylfluoren-3-yl)triphenylen-2-yl]-2,6-diphenylpyridine;2,6-diphenyl-4-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyridine
CID 158530956
2-[3-[4-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9-diphenylfluorene
CID 154591147
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639

Frequently Asked Questions

What is the IUPAC name of [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene?
The IUPAC name of [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene (CID 145452603) is [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene.
What is the SMILES notation for [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene?
The canonical SMILES for [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene is Cc1ccccc1.Cc1ccccc1.NCc1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c23)c1.[H]N=C.
What is the InChIKey of [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene?
The InChIKey is QSMWHKDGBYSOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N.2C7H8.CH3N/c51-32-33-13-11-14-34(29-33)35-25-28-45-46(30-35)41-20-8-7-19-40(41)44-23-12-22-39(49(44)45)36-26-27-43-42-21-9-10-24-47(42)50(48(43)31-36,37-15-3-1-4-16-37)38-17-5-2-6-18-38;2*1-7-5-3-2-4-6-7;1-2/h1-31H,32,51H2;2*2-6H,1H3;2H,1H2.
What are the key properties of [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene?
[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene has a molecular weight of 863.16 g/mol, XLogP of 16.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene is sourced from PubChem (CID 145452603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).