1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine

C31H27BrN2 — CID 40737112

IUPAC1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine
SMILESBrc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1
InChIInChI=1S/C31H27BrN2/c32-25-13-11-22(12-14-25)21-33-26-19-29-27(23-7-3-1-4-8-23)15-17-34-18-16-28(30(20-26)31(29)34)24-9-5-2-6-10-24/h1-14,19-21,27-28H,15-18H2/b33-21+/t27-,28-/m0/s1
InChIKeyVXBZMICCRSTHGZ-QPFURMFPSA-N
MW507.48 g/mol
LogP8.08
Rot. Bonds4

About 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine

1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine (PubChem CID 40737112) has the molecular formula C31H27BrN2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine
PubChem CID40737112
Molecular FormulaC31H27BrN2
Molecular Weight507.48 g/mol
Exact Mass506.14
IUPAC Name1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine
SMILESBrc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1
InChIInChI=1S/C31H27BrN2/c32-25-13-11-22(12-14-25)21-33-26-19-29-27(23-7-3-1-4-8-23)15-17-34-18-16-28(30(20-26)31(29)34)24-9-5-2-6-10-24/h1-14,19-21,27-28H,15-18H2/b33-21+/t27-,28-/m0/s1
InChIKeyVXBZMICCRSTHGZ-QPFURMFPSA-N
XLogP8.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
The IUPAC name of 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine (CID 40737112) is 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
The canonical SMILES for 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine is Brc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
The InChIKey is VXBZMICCRSTHGZ-QPFURMFPSA-N. The full InChI is InChI=1S/C31H27BrN2/c32-25-13-11-22(12-14-25)21-33-26-19-29-27(23-7-3-1-4-8-23)15-17-34-18-16-28(30(20-26)31(29)34)24-9-5-2-6-10-24/h1-14,19-21,27-28H,15-18H2/b33-21+/t27-,28-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine has a molecular weight of 507.48 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine is sourced from PubChem (CID 40737112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).