2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol

C31H28N2O — CID 135905957

IUPAC2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/c1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1
InChIInChI=1S/C31H28N2O/c34-30-14-8-7-13-24(30)21-32-25-19-28-26(22-9-3-1-4-10-22)15-17-33-18-16-27(29(20-25)31(28)33)23-11-5-2-6-12-23/h1-14,19-21,26-27,34H,15-18H2/b32-21+/t26-,27+
InChIKeyBRGJIRDEULZHNL-RVLHIEJWSA-N
MW444.58 g/mol
LogP7.02
Rot. Bonds4

About 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol

2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol (PubChem CID 135905957) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol
PubChem CID135905957
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Name2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/c1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1
InChIInChI=1S/C31H28N2O/c34-30-14-8-7-13-24(30)21-32-25-19-28-26(22-9-3-1-4-10-22)15-17-33-18-16-27(29(20-25)31(28)33)23-11-5-2-6-12-23/h1-14,19-21,26-27,34H,15-18H2/b32-21+/t26-,27+
InChIKeyBRGJIRDEULZHNL-RVLHIEJWSA-N
XLogP7.02
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol?
The IUPAC name of 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol (CID 135905957) is 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol is Oc1ccccc1/C=N/c1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1.
What is the InChIKey of 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol?
The InChIKey is BRGJIRDEULZHNL-RVLHIEJWSA-N. The full InChI is InChI=1S/C31H28N2O/c34-30-14-8-7-13-24(30)21-32-25-19-28-26(22-9-3-1-4-10-22)15-17-33-18-16-27(29(20-25)31(28)33)23-11-5-2-6-12-23/h1-14,19-21,26-27,34H,15-18H2/b32-21+/t26-,27+.
What are the key properties of 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol?
2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol has a molecular weight of 444.58 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]phenol is sourced from PubChem (CID 135905957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).