N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene

C54H45N3 — CID 145299244

IUPACN-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene
SMILESC=N/C(=C\Cn1c2ccccc2c2cc(-c3ccccc3)ccc21)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccccc1.NCc1ccccc1
InChIInChI=1S/C40H28N2.C7H9N.C7H8/c1-41-38(29-19-21-34-32-15-6-5-13-30(32)31-14-7-8-16-33(31)36(34)26-29)23-24-42-39-18-10-9-17-35(39)37-25-28(20-22-40(37)42)27-11-3-2-4-12-27;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h2-23,25-26H,1,24H2;1-5H,6,8H2;2-6H,1H3/b38-23-;;
InChIKeyIPISDUNRKUJZHC-ZTZSITFZSA-N
MW735.98 g/mol
LogP13.80
Rot. Bonds6

About N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene

N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene (PubChem CID 145299244) has the molecular formula C54H45N3 and a molecular weight of 735.98 g/mol. Its IUPAC name is N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene.

Molecular Properties

Compound NameN-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene
PubChem CID145299244
Molecular FormulaC54H45N3
Molecular Weight735.98 g/mol
Exact Mass735.36
IUPAC NameN-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene
SMILESC=N/C(=C\Cn1c2ccccc2c2cc(-c3ccccc3)ccc21)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccccc1.NCc1ccccc1
InChIInChI=1S/C40H28N2.C7H9N.C7H8/c1-41-38(29-19-21-34-32-15-6-5-13-30(32)31-14-7-8-16-33(31)36(34)26-29)23-24-42-39-18-10-9-17-35(39)37-25-28(20-22-40(37)42)27-11-3-2-4-12-27;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h2-23,25-26H,1,24H2;1-5H,6,8H2;2-6H,1H3/b38-23-;;
InChIKeyIPISDUNRKUJZHC-ZTZSITFZSA-N
XLogP13.80
TPSA43.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene?
The IUPAC name of N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene (CID 145299244) is N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene.
What is the SMILES notation for N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene?
The canonical SMILES for N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene is C=N/C(=C\Cn1c2ccccc2c2cc(-c3ccccc3)ccc21)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccccc1.NCc1ccccc1.
What is the InChIKey of N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene?
The InChIKey is IPISDUNRKUJZHC-ZTZSITFZSA-N. The full InChI is InChI=1S/C40H28N2.C7H9N.C7H8/c1-41-38(29-19-21-34-32-15-6-5-13-30(32)31-14-7-8-16-33(31)36(34)26-29)23-24-42-39-18-10-9-17-35(39)37-25-28(20-22-40(37)42)27-11-3-2-4-12-27;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h2-23,25-26H,1,24H2;1-5H,6,8H2;2-6H,1H3/b38-23-;;.
What are the key properties of N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene?
N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene has a molecular weight of 735.98 g/mol, XLogP of 13.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene is sourced from PubChem (CID 145299244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).